Version2.4 2021-04-30T15:25:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 27-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN(Cc1ccc(s1)Br)C(=O)NCc2ccc(s2)Cl C45543196 RHF 6-31G(d) (6D,7F) CN(Cc1ccc(s1)Br)C(=O)NCc2ccc(s2)Cl C01[X(C12H12Br1Cl1N2O1S2)] 87 C1 336 Clc1ccc(s1)CNC(=O)N(Cc1ccc(s1)Br)C Clc1ccc(s1)CNC(=O)N(Cc1ccc(s1)Br)C CN(Cc1sc(Br)cc1)C(=O)NCc2sc(Cl)cc2 InChIKey=KRJNJGVRGIWKKC-UHFFFAOYSA-N InChI=1S/C12H12BrClN2OS2/c1-16(7-9-2-4-10(13)18-9)12(17)15-6-8-3-5-11(14)19-8/h2-5H,6-7H2,1H3,(H,15,17) InChI=1/C12H12BrClN2OS2/c1-16(7-9-2-4-10(13)18-9)12(17)15-6-8-3-5-11(14)19-8/h2-5H,6-7H2,1H3,(H,15,17)/f/h15H CN(Cc1ccc(s1)Br)C(=O)NCc2ccc(s2)Cl C01[X(C12H12Br1Cl1N2O1S2)] 87 C01 336 Clc1ccc(s1)CNC(=O)N(Cc1ccc(s1)Br)C ClC1=[CH][CH]=C(S1)CNC(=O)N(CC1=[CH][CH]=C(S1)Br)C CN(Cc1sc(Br)cc1)C(=O)NCc2sc(Cl)cc2 InChIKey=KRJNJGVRGIWKKC-UHFFFAOYSA-N InChI=1S/C12H12BrClN2OS2/c1-16(7-9-2-4-10(13)18-9)12(17)15-6-8-3-5-11(14)19-8/h2-5H,6-7H2,1H3,(H,15,17) InChI=1/C12H12BrClN2OS2/c1-16(7-9-2-4-10(13)18-9)12(17)15-6-8-3-5-11(14)19-8/h2-5H,6-7H2,1H3,(H,15,17)/f/h15H 2072.0694907072 -4469.5349539 1-A 14421.2296 95 241 336 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07669 -104.84521 -91.98674 -91.98060 -64.48836 -58.62776 -58.62584 -58.62575 -20.52038 -15.59475 -15.59284 -11.37864 -11.32770 -11.31484 -11.28561 -11.28233 -11.28218 -11.27591 -11.27070 -11.25508 -11.25359 -11.24765 -11.23858 -10.57833 -9.73674 -8.99671 -8.99084 -8.04785 -8.04430 -8.04420 -7.48633 -7.47698 -7.47680 -6.67921 -6.67823 -6.67643 -6.67341 -6.67239 -6.67064 -3.22539 -3.22085 -3.22073 -3.20988 -3.20987 -1.40957 -1.26711 -1.23945 -1.21144 -1.19112 -1.13609 -1.07052 -1.03162 -1.01066 -0.99654 -0.98775 -0.96307 -0.93506 -0.90189 -0.79943 -0.76791 -0.75534 -0.74652 -0.73742 -0.73132 -0.68751 -0.68417 -0.67524 -0.64712 -0.63288 -0.61213 -0.60859 -0.58688 -0.58582 -0.57302 -0.56848 -0.56009 -0.55595 -0.55345 -0.55094 -0.53827 -0.53520 -0.50731 -0.48938 -0.48110 -0.47932 -0.45952 -0.44554 -0.43659 -0.41788 -0.40785 -0.38445 -0.36166 -0.35347 -0.33132 -0.31912 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11272 0.11968 0.15630 0.16608 0.17474 0.19765 0.20758 0.21477 0.22156 0.22687 0.23911 0.24808 0.26640 0.27396 0.28190 0.29835 0.30313 0.30787 0.31613 0.32372 0.32826 0.32952 0.33936 0.35112 0.38652 0.39364 0.40340 0.40908 0.42263 0.42438 0.42981 0.44254 0.46074 0.46578 0.49335 0.49868 0.51764 0.52840 0.53338 0.55041 0.57251 0.58963 0.59595 0.59737 0.60484 0.62234 0.63259 0.64303 0.64981 0.65373 0.65764 0.65982 0.66536 0.67362 0.67841 0.70224 0.71145 0.72779 0.74632 0.75459 0.76328 0.76761 0.77980 0.79032 0.79679 0.80339 0.81581 0.82154 0.82572 0.83719 0.86080 0.86120 0.88107 0.88506 0.89288 0.89771 0.90782 0.92507 0.93575 0.94470 0.96094 0.97143 0.99507 1.00278 1.01651 1.02254 1.04199 1.04865 1.05822 1.07145 1.07696 1.07822 1.09234 1.09951 1.10447 1.10917 1.11720 1.12273 1.12998 1.13402 1.13641 1.14276 1.14569 1.15521 1.16577 1.17055 1.17677 1.17833 1.19871 1.20556 1.20912 1.21806 1.22412 1.22999 1.24954 1.25899 1.27561 1.27657 1.29760 1.30081 1.32214 1.33783 1.35688 1.36235 1.38823 1.39620 1.39732 1.41935 1.42551 1.43861 1.47806 1.50718 1.51443 1.55520 1.58602 1.58714 1.59529 1.60731 1.62544 1.64312 1.66000 1.67548 1.70001 1.71284 1.74540 1.75759 1.76105 1.78192 1.79593 1.82545 1.84463 1.86374 1.87356 1.88861 1.93300 2.01877 2.03582 2.06193 2.07617 2.10414 2.11463 2.12144 2.13471 2.14460 2.16811 2.17725 2.20044 2.22132 2.23011 2.24482 2.26832 2.27241 2.30380 2.31568 2.32825 2.34272 2.36160 2.38513 2.42656 2.43250 2.46673 2.48584 2.49593 2.52374 2.53319 2.54803 2.57191 2.57885 2.58597 2.59749 2.60128 2.62238 2.63494 2.64325 2.66151 2.69400 2.71397 2.73676 2.76000 2.79846 2.82175 2.84073 2.92138 2.92371 2.95533 2.95779 2.99699 3.03081 3.05868 3.07464 3.07859 3.11153 3.11744 3.16131 3.28732 3.29202 3.36474 3.40951 3.41363 3.57802 3.60854 4.33736 4.35127 4.42694 4.47203 4.49547 4.52315 4.52990 4.54593 4.62244 4.64655 4.70382 4.74647 4.78891 4.84091 4.85132 4.91141 4.95901 5.00639 9.27044 74.56609 11.75087 2.4009 -2.3233 2.1731 3.9855 |XX|YY|ZZ|XY|XZ|YZ| -144.4263 -147.1530 -141.7178 -10.5018 2.8746 -7.5430 |XX|YY|ZZ|XY|XZ|YZ| 0.0061 -2.7206 2.7146 -10.5018 2.8746 -7.5430 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -23.2431 56.1306 2.1360 -53.7138 -48.5614 -8.9095 -67.9786 18.0584 17.3071 4.6781 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1511.9558 1526.8201 1552.0659 1622.5125 1638.2342 1642.9155 1645.5473 1656.8386 1668.3940 1673.0645 1709.9046 1772.2871 1783.2270 1908.5752 3207.8479 3218.5065 3252.7882 3265.9109 3313.6056 3324.6900 3349.1846 3392.9987 3412.8533 3421.4545 3425.8292 3888.2274 15.9895 6.3115 6.1886 6.3808 6.8313 4.3648 6.2721 3.9471 5.8636 2.3717 5.0824 3.0288 3.9801 6.7509 5.3922 9.4453 4.8373 7.5884 3.9420 4.6218 4.5574 2.5547 4.1841 1.4584 5.6693 4.2506 2.9460 3.3123 4.5439 4.8303 8.0095 6.5179 5.1292 4.7072 7.2094 6.6792 9.6494 1.2623 1.9259 1.9278 1.4779 2.1754 1.5059 3.4222 2.6694 3.1190 2.0325 2.0555 2.0328 2.7225 3.0187 1.3348 3.9434 2.1290 1.4050 1.5855 1.5442 1.3833 2.6926 2.0449 2.2398 1.4846 1.3140 1.8210 1.1401 1.1222 5.5220 1.1172 1.0787 4.7789 1.1742 1.8892 5.7771 5.9575 9.1301 1.0406 1.0720 1.0728 1.1031 1.0943 1.0992 1.0962 1.0936 1.0931 1.0976 1.0983 1.0778 0.0006 0.0011 0.0027 0.0074 0.0097 0.0105 0.0331 0.0322 0.0621 0.0301 0.0734 0.0588 0.1198 0.2353 0.2356 0.4790 0.2792 0.4472 0.2871 0.4050 0.4868 0.3196 0.5777 0.2170 0.9376 0.8111 0.6293 0.7354 1.1331 1.2305 2.2649 1.9610 1.5988 1.6603 2.7056 2.5330 4.2699 0.6440 1.0088 1.0467 0.8934 1.3426 0.9619 2.2568 1.8336 2.2599 1.5561 1.5952 1.5861 2.3419 2.6841 1.2302 3.7728 2.1215 1.4925 1.6993 1.7224 1.5650 3.2936 2.5798 2.8889 1.9995 1.8048 2.5845 1.7683 1.7745 8.7816 1.7824 1.7447 7.8374 1.9364 3.2543 10.6913 11.1616 19.5949 6.3088 6.5425 6.6880 6.9322 7.0792 7.1586 7.2449 7.4176 7.5016 7.5703 7.5945 9.6008 0.0466 0.6647 0.8291 1.1417 3.1508 5.3056 3.8430 1.9963 1.3503 0.1119 1.1158 4.2436 2.5079 2.9916 2.1886 10.3193 1.2847 3.1768 0.6700 19.2530 25.9229 5.1117 5.5556 112.8597 1.2053 7.1178 8.1840 1.4926 26.1923 8.3516 10.0122 3.3728 5.3381 15.8374 1.9846 1.4313 52.5740 43.2685 24.9484 19.4737 1.1981 25.5753 2.0118 22.1962 31.9895 31.7067 22.4117 36.4077 7.1360 10.0883 35.3674 4.0926 9.6550 30.7769 69.5745 136.6231 12.5906 39.6979 142.3456 10.2003 80.8958 31.8761 51.2696 58.4823 4.0700 9.9327 52.4562 8.8356 3.9309 71.2180 51.0643 700.1487 2.4648 5.0896 352.7215 49.9252 40.8281 35.3836 33.1418 4.4693 28.1267 1.3956 9.1544 2.3928 2.6188 0.3788 26.0429 1.1035 4.8076 5.5622 2.4936 1.7076 1.8656 0.3960 0.5200 0.2666 0.5428 0.4704 0.3869 1.4850 0.5810 1.1165 2.0466 2.6744 3.4623 1.6867 2.3868 1.0255 2.2243 3.7326 2.2730 2.1005 1.3617 0.2978 1.2862 4.9198 2.0880 6.3228 7.1088 11.1448 4.2709 6.1121 4.2147 0.3473 0.4274 3.7258 2.6314 7.8848 2.8870 7.8214 4.2166 4.4444 1.8291 13.6695 5.2304 12.0702 6.8800 3.4709 2.7842 2.2132 6.3916 15.8056 3.3866 3.4283 8.3927 9.0427 13.0341 5.6575 3.8431 2.9531 6.4478 11.5433 11.3052 143.5762 29.6239 11.3378 132.2244 12.6983 8.1217 10.3268 16.9008 3.7562 107.8946 93.6797 79.5715 53.2025 55.2293 55.5683 57.6545 91.3247 60.6689 146.3729 113.4932 29.4569 0.7327 0.7483 0.7485 0.7371 0.7311 0.7454 0.7426 0.2570 0.7418 0.3835 0.3572 0.7498 0.6556 0.5176 0.5995 0.3164 0.2868 0.3101 0.6131 0.6352 0.5605 0.3470 0.5813 0.5859 0.6472 0.6201 0.5675 0.7398 0.2340 0.3411 0.2804 0.0946 0.1560 0.2302 0.4717 0.7281 0.2382 0.4097 0.3278 0.2030 0.7345 0.0964 0.7027 0.6345 0.3690 0.7208 0.2491 0.7121 0.3775 0.2875 0.3569 0.5799 0.7388 0.6424 0.6079 0.6943 0.7219 0.3698 0.1765 0.6976 0.5600 0.7104 0.6680 0.7497 0.6830 0.7500 0.2664 0.6146 0.7475 0.3100 0.3030 0.5298 0.5401 0.4468 0.2373 0.0825 0.1462 0.1258 0.7313 0.3777 0.4586 0.4199 0.4571 0.7437 0.2305 0.1405 0.1537 0.8457 0.8560 0.8562 0.8487 0.8447 0.8541 0.8523 0.4089 0.8518 0.5544 0.5263 0.8570 0.7919 0.6821 0.7496 0.4807 0.4458 0.4734 0.7601 0.7769 0.7184 0.5152 0.7353 0.7389 0.7858 0.7655 0.7241 0.8505 0.3792 0.5087 0.4380 0.1728 0.2698 0.3743 0.6410 0.8427 0.3848 0.5812 0.4938 0.3375 0.8469 0.1758 0.8254 0.7764 0.5391 0.8378 0.3988 0.8318 0.5481 0.4466 0.5260 0.7341 0.8498 0.7823 0.7562 0.8196 0.8385 0.5399 0.3000 0.8219 0.7180 0.8307 0.8010 0.8570 0.8117 0.8571 0.4207 0.7613 0.8555 0.4732 0.4651 0.6927 0.7013 0.6176 0.3836 0.1524 0.2550 0.2234 0.8448 0.5483 0.6288 0.5915 0.6274 0.8530 0.3747 0.2464 0.2665 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 6 7 6 6 6 6 6 16 35 6 8 7 6 6 6 6 6 16 17 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 78.91834 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4521.7043 24908.3617 27819.9989 0.99996 0.00889 -0.00049 -0.00889 0.99993 -0.00811 0.00042 0.00811 0.99997 1 0.01916 0.00348 0.00311 0.39913 0.07246 0.06487 11.12 25.09 39.00 63.96 70.52 91.94 136.13 169.18 192.83 211.33 225.22 261.07 325.14 349.95 391.84 422.10 450.36 455.04 505.82 554.87 612.62 662.99 696.47 723.01 762.28 818.83 866.34 883.21 936.03 946.06 996.76 1028.14 1046.51 1113.22 1148.28 1154.32 1246.88 1338.84 1356.58 1381.20 1457.42 1472.55 1498.06 1522.16 1553.52 1595.51 1640.09 1651.25 1655.71 1738.46 1767.47 1799.45 1833.44 1871.12 1931.86 1940.54 1979.65 1993.77 2073.11 2105.34 2128.81 2175.37 2196.75 2233.08 2334.43 2357.05 2363.79 2367.58 2383.82 2400.45 2407.17 2460.17 2549.93 2565.67 2746.01 4615.38 4630.71 4680.04 4698.92 4767.54 4783.49 4818.73 4881.77 4910.33 4922.71 4929.00 5594.29 0.243297 0.261835 0.262779 0.189958 -4469.291656 -4469.273119 -4469.272174 -4469.344996 2.442462D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CN(Cc1ccc(s1)Br)C(=O)NCc2ccc(s2)Cl C45543196 RHF 6-31G(d) (6D,10F) C1 377.926296 |X|Y|Z| 44.526720 23.882725 108.944810 48.749524 15 6 7 16 11 2 2 |36.858105| |13.117656|53.358707| |7.622767|17.809273|36.858105| |5.909909|10.383451|12.602236|36.858105| |4.523725|7.762405|7.423633|14.145983|36.858105| |3.698724|5.692861|5.019955|8.183791|13.260488|36.858105| |3.777426|5.446844|4.814938|7.699051|8.271989|14.201411|36.858105| |5.021012|7.031993|6.711241|10.944208|7.460730|7.441789|11.038247|388.023441| |2.902082|3.983702|3.311936|4.416709|4.615473|6.600839|10.165245|43.316430|2539.412838| |7.723877|18.959518|7.922824|5.908166|5.314912|3.906073|3.526983|28.968957|90.108699|36.858105| |5.335807|11.473678|7.082171|5.722465|5.724889|4.061737|3.486810|27.118656|88.742454|15.781257|73.516695| |6.922284|11.180332|5.231696|4.337739|4.043460|3.243247|2.996278|23.944843|80.547890|13.927981|15.070942|53.358707| |4.534654|7.093961|3.938050|3.447859|3.409392|2.825691|2.568600|19.590489|71.181271|7.828965|12.434036|17.878970|36.858105| |3.883953|5.468827|3.149212|2.870121|2.842979|2.471640|2.293174|17.267000|65.718593|5.153160|8.151681|10.662440|12.680274|36.858105| |3.196091|4.422752|2.646041|2.410700|2.379232|2.106405|1.976655|14.863574|57.903811|3.930585|6.420030|7.260380|7.459402|14.163768|36.858105| |2.810338|3.760450|2.303015|2.152271|2.132779|1.936922|1.837151|13.663488|54.971861|3.188666|5.225326|5.582743|5.031015|8.174772|13.250218|36.858105| |2.948376|3.869100|2.365181|2.259146|2.251918|2.069078|1.966576|14.489182|59.055007|3.245322|5.259984|5.670867|4.829190|7.709388|8.290999|14.215910|36.858105| |3.749587|4.969576|2.931933|2.818289|2.825367|2.547971|2.387938|17.600475|69.640922|4.337687|6.829037|8.067686|6.727669|10.940047|7.455982|7.416753|11.004337|388.023441| |2.499287|3.223572|2.032345|1.985363|1.986296|1.876219|1.806573|13.136260|55.762219|2.597647|4.263517|4.266218|3.406465|4.581323|4.796855|6.950960|11.070356|45.214950|448.794386| |17.548907|12.299933|5.790217|4.495915|3.648102|3.062864|3.110491|28.091388|85.050026|6.674879|8.413386|9.353660|4.611069|4.061416|3.425519|2.990277|3.074141|26.910988|20.682674|0.500000| |17.567682|12.245360|6.048004|5.519589|4.511435|3.833241|3.917525|35.028582|103.579251|6.871595|8.780711|9.318983|4.587105|4.119239|3.313761|2.979925|3.238967|30.486495|22.184301|0.299649|0.500000| |17.644070|12.529430|7.558128|6.113305|4.425389|3.736971|4.022063|41.604700|105.684400|5.713648|7.852218|6.807278|3.622474|3.184370|2.711453|2.437340|2.552573|22.256158|17.905848|0.304072|0.302103|0.500000| |5.662680|12.598232|17.688718|8.990609|6.888064|4.618977|4.204509|37.166514|101.774623|7.607746|14.447984|6.739144|3.956442|3.083580|2.618118|2.251384|2.276739|19.800849|15.620141|0.132265|0.131003|0.150607|0.500000| |7.181434|12.571192|17.590281|8.896163|5.622669|4.292741|4.414696|47.061808|108.658616|5.867461|9.254922|5.948825|3.382605|2.805927|2.420353|2.133169|2.178747|18.680669|15.236070|0.160091|0.151910|0.231488|0.303497|0.500000| |4.172728|7.487422|6.649317|8.954186|17.758188|8.580372|5.747575|37.734123|127.768630|5.753145|12.418402|5.843986|3.751773|3.036616|2.524011|2.230386|2.334600|20.925476|16.300675|0.096620|0.114886|0.108856|0.194500|0.137978|0.500000| |3.130977|4.764151|4.011198|5.706680|8.560187|17.764355|8.935015|37.672295|207.715102|3.416022|6.453007|3.984027|2.641347|2.342652|2.012642|1.865668|1.996753|17.312245|14.672418|0.074103|0.090917|0.086609|0.106730|0.096991|0.200553|0.500000| |7.824447|10.383559|4.832952|3.971507|3.579168|2.960206|2.824928|23.124370|77.488303|9.335483|10.913875|26.085727|9.132348|7.300009|5.351450|4.217792|4.267098|41.137577|25.893542|0.249681|0.211285|0.151420|0.123003|0.118756|0.101809|0.074011|0.500000| |4.041066|6.395558|3.690331|3.147408|3.083431|2.562131|2.343572|17.999773|65.575154|6.657386|11.318929|12.287422|17.540401|9.015591|7.153430|4.679841|4.191802|36.323200|24.453836|0.117637|0.108551|0.092308|0.106440|0.090048|0.094473|0.066725|0.205048|0.500000| |4.079199|6.621982|3.904036|3.559409|3.692416|3.041463|2.684728|19.841268|73.844044|7.380770|13.841100|12.629433|17.646753|8.898721|5.922195|4.385274|4.359468|43.415271|25.773072|0.109778|0.116280|0.093132|0.111347|0.091163|0.117358|0.080142|0.181236|0.303629|0.500000| |2.985684|4.207781|2.556057|2.294523|2.255610|1.987936|1.866024|14.100766|54.719776|3.719519|6.209007|6.558798|6.657835|8.936452|17.735200|8.598808|5.759280|37.686000|31.093901|0.089728|0.083517|0.071224|0.071415|0.065487|0.066779|0.052762|0.134038|0.208759|0.148994|0.500000| |2.466912|3.294140|2.057080|1.925931|1.906563|1.746643|1.665940|12.370151|50.444305|2.735997|4.540434|4.605239|4.018575|5.702164|8.549770|17.765118|8.932120|37.579755|50.873864|0.073154|0.071816|0.060510|0.056116|0.053533|0.055196|0.046915|0.097172|0.108505|0.099657|0.201022|0.500000| 4467.830137 -14787.778775 4031.641940 -255.513097 -6543.819795 2072.069640 -4471.750156 2.000877 4060FFFFFFFFFFF1 4337ABFAE61FC0EE 42BFE50699C46243 412ED2BFFFFFFFF9 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