Version2.4 2021-04-30T01:51:46Z 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 c1c(c(sc1Br)Br)S(=O)(=O)NCC2(CCCCC2)[NH3+] C36266648 RHF 6-31G(d) (6D,7F) c1c(c(sc1Br)Br)S(=O)(=O)NCC2(CCCCC2)[NH3+] C01[X(C11H17Br2N2O2S2)] 102 C1 357 [NH3+]C1(CCCCC1)CNS(=O)(=O)c1cc(sc1Br)Br [NH3+]C1(CCCCC1)CNS(=O)(=O)c1cc(sc1Br)Br [NH3+]C1(CCCCC1)CN[S](=O)(=O)c2cc(Br)sc2Br InChIKey=CNHLYVHRFPUITG-UHFFFAOYSA-O InChI=1S/C11H16Br2N2O2S2/c12-9-6-8(10(13)18-9)19(16,17)15-7-11(14)4-2-1-3-5-11/h6,15H,1-5,7,14H2/p+1 InChI=1/C11H16Br2N2O2S2/c12-9-6-8(10(13)18-9)19(16,17)15-7-11(14)4-2-1-3-5-11/h6,15H,1-5,7,14H2/p+1/fC11H17Br2N2O2S2/h14H/q+1 c1c(c(sc1Br)Br)S(=O)(=O)NCC2(CCCCC2)[NH3+] C01[X(C11H17Br2N2O2S2)] 102 C01 357 [NH3+]C1(CCCCC1)CNS(=O)(=O)c1cc(sc1Br)Br BrC1=[CH][C]([C](S1)Br)[S@]([O])(=O)NCC1([NH3])CCCCC1 [NH3]C1(CCCCC1)CN[S]([O])(=O)[C]2C=C(Br)S[C]2Br InChIKey=FBCKBFOVHPNEDA-UHFFFAOYSA-N InChI=1S/C11H17Br2N2O2S2/c12-9-6-8(10(13)18-9)19(16,17)15-7-11(14)4-2-1-3-5-11/h6H,1-5,7H2,14H3,(H,15,16,17) InChI=1/C11H17Br2N2O2S2/c12-9-6-8(10(13)18-9)19(16,17)15-7-11(14)4-2-1-3-5-11/h6H,1-5,7H2,14H3,(H,15,16,17)/f/h15H 2816.5777772422 -6619.5533486 1-A 11802.7041 107 250 357 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.20102 -490.17876 -92.35410 -92.11479 -64.61231 -64.59035 -58.75149 -58.74937 -58.74927 -58.72983 -58.72773 -58.72765 -20.69650 -20.68870 -15.84912 -15.74594 -11.46585 -11.46039 -11.43480 -11.43423 -11.40686 -11.38116 -11.37732 -11.36857 -11.35234 -11.34445 -11.33701 -9.86044 -9.83882 -9.32554 -9.12461 -7.61032 -7.60008 -7.59991 -7.58874 -7.57869 -7.57851 -7.01173 -7.01160 -7.01073 -6.80682 -6.80570 -6.80395 -3.34963 -3.34468 -3.34447 -3.33259 -3.33258 -3.32800 -3.32311 -3.32299 -3.31128 -3.31127 -1.62049 -1.49215 -1.48008 -1.38919 -1.33889 -1.26987 -1.21123 -1.17996 -1.16198 -1.15649 -1.12603 -1.10083 -1.06375 -1.00274 -0.99750 -0.97225 -0.94135 -0.92796 -0.90919 -0.88398 -0.87562 -0.84798 -0.83948 -0.81876 -0.80391 -0.78004 -0.76838 -0.75479 -0.74387 -0.73662 -0.71422 -0.69614 -0.68972 -0.68128 -0.67734 -0.67151 -0.65915 -0.65434 -0.64970 -0.64412 -0.63232 -0.62804 -0.61389 -0.59596 -0.59363 -0.58577 -0.58384 -0.57366 -0.55370 -0.53639 -0.52838 -0.51563 -0.49009 -0.43537 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 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10.3837 23.8751 7.2378 15.2847 5.3720 1.7578 14.8351 7.6636 9.4834 8.1134 34.2108 39.0511 10.2461 5.9581 3.9473 4.3670 18.7716 54.4825 0.9818 42.0037 49.3448 15.4447 81.1759 41.4044 1.7613 49.3750 105.0048 37.3357 4.8403 1.4852 0.4418 49.8846 4.5165 14.3761 11.6129 0.2810 4.0399 2.9583 9.3501 42.2355 10.2854 4.4034 83.4414 142.0830 75.6716 154.6382 11.1759 106.8670 23.7481 1.5729 50.5493 2.3079 43.6088 97.1319 56.1325 3.5924 23.1766 7.0574 0.2827 3.8731 4.1246 1.3500 6.7669 153.2784 34.0108 7.3591 2.4007 7.3438 2.9396 5.6355 3.0397 201.9680 46.5276 32.8849 77.0392 10.0896 31.9078 16.9651 14.1997 21.7823 48.0637 29.2811 30.0419 24.4776 22.6633 4.5629 0.8317 7.8544 443.6753 124.0483 63.4803 53.6499 0.4937 0.1296 1.0696 0.8500 0.4214 1.0283 0.3572 0.8302 0.7781 1.0033 3.1071 0.3786 6.0582 1.3110 0.6144 0.6442 0.9570 0.2099 0.1877 0.3724 0.8808 0.7909 1.7911 1.1509 1.4616 1.2440 2.9454 0.8531 1.4946 1.9699 2.2192 3.0579 5.1464 3.8315 3.1090 13.8628 3.2611 4.1032 13.1224 1.8486 0.6760 0.7829 1.7737 3.2060 1.0398 4.3218 4.7385 5.5449 3.8022 1.3020 10.9311 1.1353 5.2075 3.0797 5.4448 6.1302 0.3982 11.4943 2.3553 2.8001 8.4759 18.2309 6.8361 4.9200 11.8020 5.7121 1.2353 0.2086 1.9559 2.3011 3.5844 2.0866 1.3779 109.6121 17.4062 14.5888 9.0234 21.2882 4.1592 0.4286 4.1788 2.1927 21.9702 6.0928 4.4645 13.5285 90.8597 178.9003 28.2627 38.6636 45.3862 147.7983 121.2353 126.3058 20.8094 74.7371 21.7840 53.2792 93.3503 44.1272 37.9305 38.3936 0.7498 0.7035 0.7426 0.6010 0.7099 0.7498 0.6677 0.7466 0.6414 0.7454 0.1737 0.4712 0.2423 0.7384 0.7478 0.6257 0.7435 0.6173 0.7330 0.3729 0.5900 0.6858 0.2729 0.3974 0.3215 0.7360 0.0617 0.5648 0.6802 0.3532 0.4486 0.7393 0.1116 0.0992 0.6696 0.0725 0.0948 0.4099 0.1418 0.1645 0.3006 0.7475 0.7494 0.7500 0.7245 0.7421 0.6006 0.2846 0.6508 0.4826 0.6895 0.3477 0.7278 0.7182 0.1197 0.1274 0.7225 0.7457 0.7372 0.5485 0.7498 0.7333 0.7496 0.7380 0.5809 0.7209 0.7413 0.7394 0.7352 0.6153 0.6816 0.6884 0.6845 0.2906 0.2357 0.7201 0.7464 0.7275 0.6585 0.6001 0.7349 0.7014 0.6534 0.6593 0.6629 0.6452 0.1376 0.1928 0.6222 0.3218 0.6123 0.2388 0.4955 0.2673 0.1841 0.3275 0.5334 0.2795 0.1912 0.2355 0.7447 0.2580 0.8570 0.8259 0.8523 0.7508 0.8303 0.8570 0.8007 0.8549 0.7816 0.8542 0.2960 0.6405 0.3900 0.8495 0.8557 0.7698 0.8529 0.7634 0.8459 0.5433 0.7421 0.8137 0.4288 0.5688 0.4866 0.8479 0.1163 0.7218 0.8097 0.5221 0.6193 0.8501 0.2008 0.1805 0.8021 0.1352 0.1732 0.5815 0.2484 0.2825 0.4623 0.8555 0.8568 0.8571 0.8403 0.8520 0.7505 0.4431 0.7885 0.6510 0.8162 0.5159 0.8424 0.8360 0.2138 0.2261 0.8389 0.8543 0.8488 0.7084 0.8570 0.8461 0.8569 0.8493 0.7349 0.8378 0.8515 0.8502 0.8474 0.7618 0.8107 0.8155 0.8127 0.4504 0.3815 0.8373 0.8548 0.8423 0.7941 0.7501 0.8472 0.8245 0.7903 0.7947 0.7973 0.7844 0.2419 0.3233 0.7671 0.4869 0.7596 0.3855 0.6626 0.4218 0.3110 0.4934 0.6957 0.4368 0.3211 0.3812 0.8537 0.4101 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 16 6 35 35 16 8 8 7 6 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 31.97207 12.00000 78.91834 78.91834 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 4479.9974 18864.5538 21937.8832 0.99981 0.01922 -0.00347 -0.01925 0.99978 -0.00810 0.00331 0.00816 0.99996 1 0.01933 0.00459 0.00395 0.40284 0.09567 0.08227 29.74 37.22 63.93 88.64 149.19 161.76 166.43 200.80 221.27 264.00 281.82 343.79 365.67 388.99 406.01 439.80 463.62 476.03 513.19 552.61 555.82 567.88 581.49 633.90 671.33 702.71 736.64 794.39 799.67 816.87 855.38 879.12 1002.96 1014.36 1064.24 1083.09 1227.25 1245.17 1272.68 1337.43 1362.88 1373.44 1412.56 1420.55 1471.43 1485.30 1517.21 1526.47 1590.56 1592.70 1603.16 1643.59 1677.59 1686.01 1744.04 1771.56 1784.32 1834.67 1843.11 1908.41 1979.64 2021.61 2036.66 2050.25 2087.62 2102.97 2125.74 2156.75 2178.03 2204.79 2209.97 2213.42 2228.09 2292.61 2310.67 2341.25 2351.73 2353.98 2365.96 2374.24 2389.70 2455.99 2464.73 2637.09 2665.22 4587.45 4597.77 4610.39 4621.34 4645.59 4654.53 4705.12 4708.97 4714.56 4719.69 4758.53 4834.69 4967.10 4996.72 5311.16 5398.53 5501.58 0.308192 0.326850 0.327794 0.258410 -6619.245156 -6619.226499 -6619.225554 -6619.294939 2.327184D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1c(c(sc1Br)Br)S(=O)(=O)NCC2(CCCCC2)[NH3+] C36266648 RHF 6-31G(d) (6D,10F) C1 430.909819 |X|Y|Z| 96.825309 43.676530 22.819251 45.868316 14 6 7 16 11 1 2 |36.858105| |13.240449|36.858105| |8.159239|14.060609|36.858105| |7.423595|7.490603|11.119180|388.023441| |14.207165|8.305587|7.744191|78.353439|36.858105| |6.618021|4.633057|4.447011|43.503990|10.220298|2539.412838| |4.589296|6.549749|10.243192|43.843463|4.450984|107.250411|2539.412838| |6.847667|10.895304|6.896217|31.862775|4.831970|114.645737|183.429597|388.023441| |5.000083|7.178727|5.847746|27.952651|3.944709|98.566842|187.237359|95.138731|73.516695| |6.526506|7.408601|4.934698|26.771528|4.479543|114.311291|131.522256|93.608356|13.750434|73.516695| |5.051930|7.134098|5.779818|28.032259|3.984525|99.675360|181.327413|82.623014|13.789920|13.601560|53.358707| |3.671315|4.721754|4.201741|22.014575|3.064616|81.489598|149.517806|49.917744|11.535758|9.935007|17.799945|36.858105| |3.203036|3.812880|3.306116|18.422364|2.670055|73.949973|112.355449|39.883592|9.513503|9.660989|10.040041|12.191158|36.858105| |2.596142|2.985397|2.704696|15.709802|2.246026|64.205763|94.550890|27.810982|6.757486|6.807362|6.832893|7.467983|12.401496|36.858105| |2.306847|2.671904|2.508312|14.644168|2.039335|58.605371|92.036931|24.072908|6.247038|5.646740|5.659063|6.065192|7.499927|12.412033|36.858105| |2.226471|2.566844|2.400074|14.054526|1.965599|56.735958|87.819982|23.371339|6.416419|5.539232|5.045213|5.046097|6.395578|7.541623|12.448655|36.858105| |2.568079|3.027059|2.779363|15.842456|2.225116|62.989959|101.009321|29.182017|8.600962|6.776637|5.967800|5.931313|7.470938|6.455426|7.532451|12.451053|36.858105| |2.998635|3.526747|3.070300|17.289021|2.510944|70.297437|104.966587|36.981608|10.178609|9.167726|7.465552|7.308159|12.367638|7.562161|6.442468|7.501089|12.411188|36.858105| |3.493749|3.937705|3.255187|18.659836|2.840906|79.639174|102.672856|40.276731|8.480216|11.717153|9.301499|7.600258|12.463955|7.741135|4.956095|4.428935|4.958991|7.762096|53.358707| |3.459804|3.831763|3.212161|18.723757|2.851792|80.572523|100.690770|36.193460|7.372132|10.193280|9.027977|6.964156|8.953600|7.111226|4.583084|3.882932|4.112147|5.666996|25.690224|0.500000| |3.063225|3.337965|2.808866|16.587828|2.537758|73.215255|89.136767|32.280926|7.179024|9.639847|6.856525|5.615997|9.074545|7.182550|4.716847|4.389939|4.749063|7.263272|25.690591|0.326221|0.500000| |4.147515|4.651519|3.641178|20.611867|3.235065|88.984860|109.468415|51.048443|9.893245|17.685532|10.192385|6.952637|8.933229|5.643082|4.106795|3.867052|4.565914|7.073332|25.360439|0.322323|0.322610|0.500000| |17.799329|8.578500|5.701574|37.581328|8.892933|206.568283|127.213264|45.085536|8.239383|13.040370|6.380201|3.515535|3.222659|2.607209|2.280008|2.212769|2.548197|3.041903|5.003925|0.100649|0.090865|0.124478|0.500000| |5.220476|6.827894|5.598440|28.736524|4.168055|104.929268|166.023506|60.190843|10.137549|12.049273|25.953522|8.967367|6.084925|4.594882|3.740609|3.259545|3.664773|4.488373|8.665091|0.192989|0.132675|0.189866|0.134981|0.500000| |3.311911|4.121149|3.843023|20.877686|2.856980|77.397073|140.680217|37.969913|8.655518|7.941825|12.779700|17.615806|8.758046|7.484068|6.210394|4.669628|4.904586|5.510946|8.572199|0.180944|0.136272|0.153284|0.087606|0.231943|0.500000| |3.446062|4.506905|4.209366|21.784442|2.936833|78.094667|163.096200|46.091551|12.786429|8.709900|12.556279|17.684959|8.800722|6.227984|6.048894|5.434290|6.846189|7.195697|7.684061|0.140846|0.126968|0.150309|0.090141|0.182024|0.304419|0.500000| |2.409936|2.694695|2.424234|14.395738|2.090520|60.885165|83.012119|24.652492|5.984145|6.343349|5.645009|5.471948|8.859197|17.507133|8.892229|6.890614|5.753947|6.895740|9.969314|0.183803|0.224217|0.148531|0.068384|0.107894|0.148058|0.131935|0.500000| |2.582852|2.946582|2.696334|15.827865|2.255714|64.740207|93.956863|26.344503|6.154475|6.417447|6.781204|6.982154|8.789772|17.518015|8.773789|5.483881|4.818891|5.491611|9.477478|0.208719|0.173304|0.143865|0.071710|0.134739|0.228020|0.154588|0.302461|0.500000| |2.065845|2.346788|2.224433|13.287247|1.850711|54.062722|81.298455|20.378249|5.212120|4.862245|4.702706|4.655662|5.497410|8.893323|17.580223|8.804712|5.489636|4.843102|5.643216|0.110767|0.113338|0.096537|0.056893|0.089398|0.138142|0.127071|0.216739|0.214091|0.500000| |2.377939|2.807684|2.694745|15.540340|2.118302|60.223669|102.647288|24.931960|6.535366|5.597112|6.060418|6.704525|6.739908|8.797939|17.524531|8.818899|6.728277|5.634367|6.118522|0.118477|0.113711|0.107339|0.064177|0.110286|0.203683|0.199277|0.173721|0.212005|0.304589|0.500000| |2.090707|2.357854|2.184835|13.022474|1.847536|54.102379|78.004354|21.205147|5.699700|5.224970|4.460865|4.225568|5.602200|6.791924|8.861241|17.515379|8.847911|6.720210|5.815992|0.103894|0.124669|0.103135|0.058488|0.081817|0.109416|0.120339|0.203374|0.139757|0.215679|0.173636|0.500000| |2.045635|2.351529|2.245375|13.286655|1.833208|53.265213|83.981551|20.710027|5.768096|4.838779|4.403542|4.225126|4.817935|5.497621|8.838657|17.574773|8.835550|5.482103|4.852435|0.089359|0.097618|0.089123|0.056035|0.079860|0.111815|0.130820|0.140809|0.123089|0.210746|0.215176|0.303858|0.500000| |2.407152|2.783794|2.563194|14.881344|2.100754|60.237673|92.210319|26.077739|7.840871|6.209469|5.009056|4.553160|5.492468|4.868965|5.493555|8.815708|17.581848|8.919070|5.664464|0.096949|0.114779|0.110488|0.066789|0.087171|0.107292|0.143029|0.129627|0.106749|0.123236|0.138195|0.216254|0.210115|0.500000| |2.682108|3.251787|3.057351|17.062582|2.338913|65.230313|116.232025|31.138790|9.721059|6.759980|6.422383|6.437982|6.647584|5.581230|6.687885|8.817655|17.547616|8.805731|6.081503|0.106426|0.113753|0.117879|0.072374|0.106897|0.146433|0.239846|0.131267|0.124270|0.137862|0.194371|0.173610|0.216011|0.305561|0.500000| |3.393866|4.047399|3.423645|18.936633|2.781487|76.599490|113.912338|45.465798|13.542811|11.294037|7.937816|6.764099|8.750194|5.491489|4.830856|5.484180|8.818983|17.613902|9.444771|0.143415|0.174625|0.206420|0.095919|0.128636|0.137876|0.191405|0.140855|0.122772|0.106644|0.125975|0.138832|0.123306|0.214597|0.214533|0.500000| |2.734827|3.087982|2.686495|15.628721|2.307944|66.232011|90.001287|30.608142|8.051321|8.201935|6.012283|5.420348|8.892600|6.903934|5.707392|6.810730|8.893543|17.493992|10.085128|0.150750|0.229915|0.183251|0.078709|0.106427|0.123817|0.143025|0.207050|0.141259|0.127972|0.131501|0.199225|0.139656|0.218600|0.173933|0.302621|0.500000| 6617.308172 -21398.235091 5662.630003 -322.262170 -9440.559086 2816.577980 -6623.981106 2.001008 4037FFFFFFFFFFFA 43371FD6044B4CC1 42BB88BC2673DACC 4157500200000001 C044FFFFFFFFFFFF 425A7B1CF9608000