Version2.4 2021-04-30T07:24:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCC(CC)(C(=S)N)NS(=O)(=O)c1ccccc1Br C40364766 RHF 6-31G(d) (6D,7F) CCC(CC)(C(=S)N)NS(=O)(=O)c1ccccc1Br C01[X(C12H17Br1N2O2S2)] 102 C1 342 CCC(C(=S)N)(NS(=O)(=O)c1ccccc1Br)CC CCC(C(=S)N)(NS(=O)(=O)c1ccccc1Br)CC CCC(CC)(N[S](=O)(=O)c1ccccc1Br)C(N)=S InChIKey=XJPNYUMSODOJTK-UHFFFAOYSA-N InChI=1S/C12H17BrN2O2S2/c1-3-12(4-2,11(14)18)15-19(16,17)10-8-6-5-7-9(10)13/h5-8,15H,3-4H2,1-2H3,(H2,14,18) InChI=1/C12H17BrN2O2S2/c1-3-12(4-2,11(14)18)15-19(16,17)10-8-6-5-7-9(10)13/h5-8,15H,3-4H2,1-2H3,(H2,14,18)/f/h14H2 CCC(CC)(C(=S)N)NS(=O)(=O)c1ccccc1Br C01[X(C12H17Br1N2O2S2)] 102 C01 342 CCC(C(=S)N)(NS(=O)(=O)c1ccccc1Br)CC CCC([C](S)[NH2])(N[S@@]([O])(=O)[C]1[CH][CH][CH][CH][C]1Br)CC CCC(CC)(N[S]([O])(=O)[C]1[CH][CH][CH][CH][C]1Br)[C](N)S InChIKey=SCYZFHJVYJGHJP-UHFFFAOYSA-N InChI=1S/C12H18BrN2O2S2/c1-3-12(4-2,11(14)18)15-19(16,17)10-8-6-5-7-9(10)13/h5-8,18H,3-4,14H2,1-2H3,(H,15,16,17) InChI=1/C12H18BrN2O2S2/c1-3-12(4-2,11(14)18)15-19(16,17)10-8-6-5-7-9(10)13/h5-8,18H,3-4,14H2,1-2H3,(H,15,16,17)/f/h15H 2399.4669538977 -4087.7645615 1-A 6786.1367 93 249 342 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.09612 -92.22511 -91.87794 -64.50683 -58.64533 -58.64349 -58.64330 -20.56433 -20.56124 -15.61438 -15.60425 -11.34822 -11.33694 -11.31849 -11.29890 -11.27625 -11.27586 -11.27418 -11.26693 -11.25164 -11.22899 -11.22307 -11.22271 -9.75394 -9.19561 -8.88963 -7.50287 -7.49403 -7.49362 -6.88221 -6.88170 -6.88070 -6.57293 -6.57031 -6.56909 -3.24186 -3.23768 -3.23723 -3.22693 -3.22690 -1.49281 -1.36606 -1.28986 -1.24548 -1.21033 -1.10550 -1.09752 -1.07355 -1.03270 -1.00210 -0.99932 -0.95397 -0.90609 -0.87640 -0.85888 -0.83766 -0.82977 -0.76915 -0.76380 -0.73639 -0.71643 -0.69664 -0.68693 -0.67689 -0.65908 -0.65144 -0.64057 -0.62183 -0.61297 -0.60313 -0.58128 -0.56592 -0.55950 -0.55033 -0.53909 -0.53162 -0.52486 -0.52144 -0.51948 -0.51445 -0.50429 -0.50117 -0.49017 -0.48640 -0.47377 -0.46530 -0.45776 -0.44661 -0.43043 -0.37812 -0.35895 -0.32378 -0.31388 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08205 0.10398 0.11953 0.14018 0.20273 0.23180 0.23458 0.23819 0.24588 0.25335 0.26651 0.27194 0.28084 0.28090 0.29265 0.29717 0.30494 0.30901 0.31756 0.31858 0.32208 0.33096 0.34006 0.34791 0.35367 0.35709 0.36900 0.37823 0.39333 0.40668 0.41483 0.43038 0.43385 0.44234 0.46040 0.46277 0.48187 0.49655 0.50742 0.53284 0.53994 0.55710 0.57446 0.60659 0.61291 0.62725 0.63414 0.64247 0.64689 0.65654 0.66983 0.67841 0.69107 0.70824 0.72048 0.72127 0.73519 0.74361 0.76257 0.77005 0.78269 0.78818 0.79734 0.80718 0.81387 0.81785 0.82562 0.83182 0.84934 0.85454 0.87011 0.87427 0.88294 0.89848 0.90432 0.92070 0.93929 0.95050 0.96462 0.97037 0.98307 0.99558 1.00388 1.01726 1.01946 1.02295 1.03380 1.04186 1.05690 1.07271 1.08161 1.08989 1.10205 1.11437 1.11620 1.12666 1.13373 1.14053 1.15148 1.15673 1.16537 1.16888 1.17598 1.17966 1.18852 1.19747 1.20038 1.21054 1.21361 1.23050 1.23924 1.25193 1.25966 1.27384 1.27634 1.29019 1.29306 1.29767 1.31588 1.32207 1.33105 1.35353 1.35996 1.37235 1.39733 1.41963 1.43523 1.45504 1.45887 1.47600 1.48770 1.49774 1.50918 1.55272 1.56419 1.57444 1.59907 1.60726 1.63336 1.65402 1.66254 1.66642 1.69166 1.69370 1.72021 1.72659 1.74178 1.75951 1.79003 1.80611 1.81693 1.83729 1.87649 1.91239 1.91676 1.94097 1.96656 2.01017 2.02901 2.03260 2.05017 2.05760 2.08320 2.10546 2.11301 2.12129 2.14679 2.15816 2.16151 2.19052 2.20024 2.21858 2.23217 2.23916 2.24197 2.26017 2.28588 2.29310 2.30380 2.32167 2.33638 2.37837 2.39637 2.41506 2.42597 2.43151 2.43645 2.44295 2.45608 2.46635 2.47693 2.48822 2.50588 2.54899 2.57328 2.58769 2.59044 2.60611 2.62618 2.63606 2.66296 2.67893 2.68253 2.69949 2.71321 2.72740 2.75912 2.78167 2.85843 2.87666 2.88757 2.89765 2.93049 2.96835 2.97880 3.00480 3.04591 3.06751 3.08267 3.08907 3.11567 3.13588 3.14938 3.18836 3.22174 3.23906 3.28398 3.40069 3.73249 4.20416 4.24333 4.40845 4.43933 4.48721 4.49585 4.51151 4.55241 4.59977 4.61086 4.67998 4.72355 4.75699 4.78347 4.88573 4.92454 5.06303 5.14221 9.34000 76.11350 10.77372 4.3731 -2.8372 -2.7426 5.8903 |XX|YY|ZZ|XY|XZ|YZ| -145.2935 -136.7552 -143.7126 18.5617 -17.3881 -5.0192 |XX|YY|ZZ|XY|XZ|YZ| -3.3731 5.1653 -1.7922 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1.3530 0.5202 0.8704 0.8702 1.8196 8.2722 1.4903 8.5759 1.3247 1.7928 1.6451 12.1449 6.5594 13.4888 3.1760 20.3570 3.5120 9.7253 70.9929 133.6507 249.6229 66.3412 68.2706 22.1057 31.5023 16.2447 9.8884 46.5094 13.8230 36.4653 53.9341 7.8776 43.8005 67.1206 0.7492 18.3761 51.9968 65.2667 15.4559 3.3753 42.7033 8.3430 2.7333 37.3642 6.2343 11.4841 47.8668 53.6338 65.5744 114.8317 37.4614 37.3434 7.6358 10.6224 20.5011 46.5357 58.7768 161.1514 165.7832 88.3662 11.8358 5.8585 2.6117 34.6823 96.2372 28.0306 11.2924 2.8472 3.6867 9.9182 5.9724 2.8671 10.2394 18.3710 195.1006 33.5946 15.6161 31.6880 23.6351 0.1599 52.0060 27.3382 23.0622 25.5883 18.0472 3.8317 12.7200 4.2065 3.6578 99.4419 49.7537 89.8105 1.1902 3.0250 1.9538 2.0909 0.6430 3.4562 1.1914 1.9426 1.5219 0.7002 0.5776 0.9287 2.5983 0.5131 0.7714 3.4412 0.8237 3.2072 1.7380 1.4894 1.8651 13.0048 1.5002 2.7573 2.0948 2.0654 0.4534 2.3794 1.4673 1.2908 3.2551 1.1017 1.8128 2.0493 7.7483 5.6690 3.9305 0.5570 0.6636 0.6361 1.8675 1.3442 0.8443 1.6101 1.0424 5.2694 5.5993 8.7533 8.4364 0.1663 7.6909 20.4991 0.5762 3.7876 4.3513 13.9326 5.0387 0.7974 5.5143 6.8432 2.6131 2.1641 0.2945 0.5026 5.2195 6.4128 6.4693 3.6198 4.2740 2.8315 1.1612 1.9661 2.3745 0.4238 2.0371 1.2723 21.9205 8.8672 2.8213 24.5849 4.1766 3.2927 9.6700 27.7173 3.5086 68.8860 14.5165 201.3741 39.6352 97.0602 47.2569 46.9455 66.5379 26.0706 17.5521 65.0070 145.1093 129.9225 71.4304 80.9706 30.2524 44.0723 0.7379 0.7284 0.7042 0.6941 0.6964 0.7414 0.7301 0.6633 0.6831 0.7487 0.7496 0.7047 0.7336 0.6612 0.6299 0.6057 0.6768 0.1794 0.2771 0.4716 0.7448 0.1456 0.7249 0.5741 0.5222 0.2074 0.2661 0.2874 0.2073 0.4275 0.7458 0.1730 0.1169 0.3661 0.1964 0.0203 0.5136 0.3273 0.0858 0.3449 0.7409 0.6858 0.6999 0.7408 0.7450 0.7308 0.3075 0.5307 0.6710 0.7477 0.2139 0.1452 0.5315 0.6126 0.1959 0.5384 0.7223 0.3507 0.0627 0.0528 0.3623 0.4435 0.7315 0.7492 0.7499 0.5467 0.6919 0.6695 0.3500 0.2947 0.7309 0.7491 0.7304 0.4764 0.5463 0.2962 0.6698 0.6987 0.6781 0.7371 0.6679 0.6825 0.5899 0.6681 0.7460 0.3125 0.5139 0.0174 0.7077 0.3918 0.4912 0.6914 0.6481 0.6980 0.3465 0.7135 0.3564 0.1637 0.1680 0.1357 0.1348 0.7451 0.8492 0.8429 0.8264 0.8195 0.8210 0.8515 0.8440 0.7975 0.8117 0.8563 0.8569 0.8268 0.8463 0.7961 0.7729 0.7544 0.8072 0.3042 0.4339 0.6409 0.8537 0.2541 0.8405 0.7294 0.6861 0.3436 0.4204 0.4464 0.3434 0.5990 0.8544 0.2949 0.2093 0.5360 0.3283 0.0399 0.6786 0.4932 0.1580 0.5128 0.8512 0.8136 0.8235 0.8511 0.8539 0.8445 0.4704 0.6934 0.8031 0.8557 0.3525 0.2536 0.6941 0.7598 0.3276 0.6999 0.8387 0.5193 0.1180 0.1004 0.5319 0.6145 0.8449 0.8566 0.8571 0.7069 0.8179 0.8021 0.5185 0.4553 0.8445 0.8565 0.8442 0.6454 0.7066 0.4570 0.8022 0.8226 0.8082 0.8487 0.8009 0.8113 0.7420 0.8010 0.8545 0.4762 0.6789 0.0342 0.8289 0.5630 0.6588 0.8176 0.7865 0.8222 0.5147 0.8328 0.5255 0.2813 0.2876 0.2390 0.2376 0.8539 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 6 6 6 6 6 16 7 7 16 8 8 6 6 6 6 6 6 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 14.00307 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4330.2522 9716.8872 10618.2368 0.99821 0.05953 -0.00555 -0.05927 0.99747 0.03934 0.00787 -0.03894 0.99921 1 0.02000 0.00891 0.00816 0.41678 0.18573 0.16997 41.35 64.11 79.33 113.57 158.52 178.87 194.66 207.15 231.22 250.44 291.99 321.54 344.28 368.94 395.32 416.15 444.02 454.44 492.69 506.11 519.42 564.14 610.98 632.10 677.83 699.22 725.03 790.99 801.40 814.00 872.35 907.37 966.78 986.66 1028.50 1031.10 1069.38 1163.90 1170.57 1222.93 1248.25 1252.64 1352.88 1395.49 1456.28 1487.72 1518.87 1568.56 1597.34 1601.15 1614.57 1639.56 1649.46 1651.75 1706.87 1741.55 1758.65 1788.24 1819.95 1840.47 1851.22 1896.31 1912.83 2019.84 2049.51 2053.43 2085.51 2113.70 2149.32 2186.71 2200.35 2265.47 2268.81 2299.48 2327.67 2346.33 2358.54 2363.52 2374.03 2380.17 2383.50 2399.46 2543.15 2564.37 2606.00 4630.94 4635.13 4644.28 4689.04 4693.58 4717.85 4724.90 4743.69 4772.72 4796.57 4861.89 4887.14 4908.28 4935.84 5497.45 5528.54 5676.52 0.306932 0.325751 0.326696 0.259193 -4087.457629 -4087.438810 -4087.437866 -4087.505369 2.264062D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CCC(CC)(C(=S)N)NS(=O)(=O)c1ccccc1Br C40364766 RHF 6-31G(d) (6D,10F) C1 363.991483 |X|Y|Z| 38.432721 32.636528 65.148505 43.394682 6 6 6 |36.858105| |12.462631|36.858105| |7.248341|12.239154|36.858105| |6.045055|7.410010|12.371991|36.858105| |5.282750|6.287294|7.363819|12.436829|36.858105| |6.131970|7.611095|12.281655|7.410707|4.816483|36.858105| |5.242577|5.197314|6.718466|6.091365|4.130372|11.483538|388.023441| |4.980791|6.252402|7.874406|5.101322|3.815499|14.389461|51.990553|53.358707| |4.988046|7.984931|12.846450|7.600189|6.124510|7.721345|33.947558|9.578014|53.358707| |3.551965|4.768560|6.797361|5.690480|4.817585|5.683680|29.038399|7.549277|15.888776|388.023441| |3.392868|4.256728|6.283664|5.552678|4.282839|6.398613|34.505856|8.298239|10.547308|94.898428|73.516695| |3.068873|4.026669|4.943495|4.101061|3.740471|4.403972|23.433001|6.468852|10.617110|94.923219|13.626593|73.516695| |3.093729|3.901714|5.115046|5.357595|5.266925|4.119136|23.809201|5.145390|9.260788|75.811766|13.141753|13.054898|36.858105| |2.759600|3.287884|4.278043|4.823633|4.593879|3.720162|23.173025|4.574194|6.754736|50.016575|12.050380|9.312166|13.726600|36.858105| |2.417352|2.783547|3.405319|3.928270|4.036797|2.986860|19.372702|3.697908|5.141688|33.724224|8.083418|7.039359|7.912704|13.753845|36.858105| |2.330395|2.684042|3.140159|3.570102|3.955035|2.685482|17.225364|3.361760|4.796440|29.716739|6.648112|6.571812|6.862178|7.959651|13.791395|36.858105| |2.519989|2.986044|3.426792|3.768983|4.361651|2.821539|17.466373|3.565826|5.480507|33.155496|6.804742|7.549140|7.916291|6.883327|7.939340|13.743537|36.858105| |2.911514|3.630989|4.312989|4.528994|5.078833|3.410435|20.081011|4.326734|7.566511|48.126284|8.703572|10.589136|13.689190|7.948540|6.880007|7.956171|13.796923|36.858105| |3.057839|3.925291|4.180937|3.991364|4.591788|3.250636|18.630901|4.280093|7.574022|39.566113|7.048316|10.249740|6.581474|4.562055|4.085349|4.628115|6.791412|10.047098|2539.412838| |17.586429|8.731938|6.560472|6.671259|6.077216|5.405788|36.139461|5.765806|6.167126|24.009711|5.802205|5.095542|3.090936|2.815107|2.502509|2.413576|2.579785|2.922661|101.322169|0.500000| |17.555174|8.900250|5.389650|4.639360|4.435599|4.681480|29.103996|5.643422|5.730597|22.085034|5.187844|4.958450|2.754281|2.452542|2.187316|2.144857|2.336985|2.666100|98.594877|0.302210|0.500000| |17.618659|8.742366|6.478643|5.323584|4.363234|6.703854|44.301154|7.451166|6.148918|23.915586|5.961853|5.194380|2.866460|2.611633|2.280077|2.165489|2.302781|2.642954|92.470138|0.302442|0.301777|0.500000| |8.888510|17.563685|8.844910|5.464636|4.741435|7.100485|33.650603|9.523812|10.182284|32.892707|7.295738|7.410201|3.603387|3.024217|2.560947|2.474494|2.760679|3.364597|128.252128|0.172941|0.215335|0.211833|0.500000| |8.895756|17.554446|8.887154|6.820890|7.132259|5.550128|29.358464|6.546437|10.164826|32.884481|6.948938|7.107117|4.051109|3.326691|2.869272|2.849993|3.265519|3.986637|155.702881|0.209647|0.218114|0.173212|0.304126|0.500000| |6.539250|6.615786|8.892159|17.663305|8.877597|7.029705|50.090464|6.468507|7.589624|31.448877|8.137049|6.029981|4.165599|3.967460|3.380910|3.078308|3.166647|3.627875|111.499090|0.221299|0.134935|0.166995|0.137897|0.161469|0.500000| |4.579633|5.461013|8.900573|17.593421|8.820684|6.764748|41.978088|6.621079|9.528135|45.213028|12.086988|7.687493|6.299138|6.132799|4.713387|4.015508|4.058400|4.854908|132.640095|0.136263|0.102779|0.118874|0.123821|0.141703|0.307718|0.500000| |4.618272|5.943130|6.803793|8.676971|17.592228|4.435307|25.821726|5.061503|9.328211|38.682247|7.860301|7.607548|6.336522|5.010871|4.371455|4.480570|5.356889|6.665892|210.338291|0.136733|0.112609|0.106952|0.131547|0.202267|0.172798|0.201170|0.500000| |6.136885|6.656471|6.405206|8.734143|17.566050|4.404827|27.512835|4.846616|7.039483|28.237146|6.346120|5.802606|4.133145|3.647923|3.305791|3.311722|3.662967|4.138041|139.345040|0.210350|0.146748|0.132231|0.135879|0.223333|0.217132|0.173143|0.302539|0.500000| |4.235620|4.671458|5.446923|8.855552|17.561545|4.037102|26.412661|4.444539|6.493052|29.821910|6.910795|5.893604|4.954937|4.694865|4.378628|4.295078|4.495261|4.830286|138.670650|0.137305|0.101795|0.101804|0.104112|0.141413|0.208473|0.220704|0.302766|0.303143|0.500000| |4.561775|6.151684|7.443103|4.770723|3.766533|9.408461|38.488687|26.049292|11.280058|45.710971|11.339356|10.439759|4.075140|3.476041|2.788497|2.565234|2.776211|3.448661|119.780705|0.107765|0.109528|0.131171|0.204296|0.138305|0.117951|0.126952|0.106359|0.097108|0.088886|0.500000| |4.214416|4.826854|5.700681|4.199997|3.238582|9.540768|49.907157|26.038181|7.088661|32.502079|9.383813|7.261971|3.283479|3.022230|2.486373|2.250634|2.349841|2.783993|92.836921|0.101953|0.100393|0.133068|0.148055|0.107783|0.113095|0.114558|0.087190|0.084765|0.079349|0.310014|0.500000| |4.842780|7.894225|8.946431|6.142812|5.795530|5.825850|28.048496|7.687503|25.976266|61.258592|10.175937|13.220259|6.119064|4.381129|3.508179|3.430426|4.092362|5.705414|231.421706|0.120681|0.119474|0.117633|0.216986|0.237809|0.131574|0.151989|0.194518|0.143344|0.124869|0.188969|0.121926|0.500000| |2.750187|3.228743|4.306257|4.790460|4.202473|3.994557|25.530539|4.892311|6.524163|48.650853|14.548030|8.872167|8.969241|17.776530|8.903023|5.654993|4.962060|5.664138|129.179376|0.077651|0.067232|0.073878|0.083068|0.087806|0.112708|0.176975|0.120688|0.094394|0.118339|0.101071|0.091224|0.113216|0.500000| |2.219256|2.492269|3.013619|3.484723|3.502590|2.737542|18.387418|3.394077|4.393377|27.999394|7.129660|5.964742|5.641250|8.935620|17.737432|8.912972|5.643394|4.957228|112.993362|0.064144|0.055912|0.058864|0.063961|0.070441|0.086442|0.116016|0.101238|0.081649|0.107177|0.070092|0.064479|0.082948|0.214883|0.500000| |2.102074|2.367295|2.699063|3.060444|3.408332|2.350643|15.393692|2.957964|4.018894|24.049441|5.523525|5.468298|4.947218|5.651586|8.915861|17.727569|8.943837|5.663081|131.401125|0.060768|0.054292|0.054470|0.060903|0.069780|0.075456|0.093780|0.104412|0.081863|0.104387|0.062287|0.055620|0.080577|0.124121|0.214187|0.500000| |2.366594|2.765376|3.041961|3.294237|3.901178|2.520924|15.722686|3.217975|4.783221|27.429340|5.693291|6.533235|5.645778|4.960869|5.645779|8.895304|17.761631|8.964125|225.991752|0.067263|0.062033|0.059801|0.071565|0.085274|0.078615|0.095207|0.132316|0.095071|0.111325|0.069658|0.059236|0.102274|0.107738|0.124017|0.215157|0.500000| 4085.790286 -14529.246055 4192.057512 -238.042229 -6489.440486 2399.467127 -4089.973359 2.001024 3CFE000000000020 430DCC3A03A918FA 4294818844956686 4074000000000000 B7A16C2614EA0800 40E323FFFFFFFFFF