Version2.4 2021-04-30T04:27:18Z 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 c1ccc(c(c1)CNS(=O)(=O)c2ccc(s2)C[NH3+])Br C48869871 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)CNS(=O)(=O)c2ccc(s2)C[NH3+])Br C01[X(C12H14Br1N2O2S2)] 93 C1 336 [NH3+]Cc1ccc(s1)S(=O)(=O)NCc1ccccc1Br [NH3+]Cc1ccc(s1)S(=O)(=O)NCc1ccccc1Br [NH3+]Cc1sc(cc1)[S](=O)(=O)NCc2ccccc2Br InChIKey=DAZPIECFVNVPKN-UHFFFAOYSA-O InChI=1S/C12H13BrN2O2S2/c13-11-4-2-1-3-9(11)8-15-19(16,17)12-6-5-10(7-14)18-12/h1-6,15H,7-8,14H2/p+1 InChI=1/C12H13BrN2O2S2/c13-11-4-2-1-3-9(11)8-15-19(16,17)12-6-5-10(7-14)18-12/h1-6,15H,7-8,14H2/p+1/fC12H14BrN2O2S2/h14H/q+1 c1ccc(c(c1)CNS(=O)(=O)c2ccc(s2)C[NH3+])Br C01[X(C12H14Br1N2O2S2)] 93 C01 336 [NH3+]Cc1ccc(s1)S(=O)(=O)NCc1ccccc1Br [NH3]CC1=[CH][CH]=C(S1)S(=O)(=O)NC[C]1[CH][CH][CH][CH][C]1Br [NH3]Cc1sc(cc1)[S](=O)(=O)NC[C]2[CH][CH][CH][CH][C]2Br InChIKey=JYAPOLLPJCKOMQ-UHFFFAOYSA-N InChI=1S/C12H14BrN2O2S2/c13-11-4-2-1-3-9(11)8-15-19(16,17)12-6-5-10(7-14)18-12/h1-6,15H,7-8H2,14H3 InChI=1/C12H14BrN2O2S2/c13-11-4-2-1-3-9(11)8-15-19(16,17)12-6-5-10(7-14)18-12/h1-6,15H,7-8H2,14H3 2242.5069906775 -4085.7788921 1-A 7814.0048 91 245 336 |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| -490.15688 -92.31546 -92.12377 -64.56797 -58.70686 -58.70512 -58.70495 -20.65151 -20.65117 -15.89612 -15.69481 -11.49468 -11.42941 -11.41583 -11.40012 -11.38669 -11.38337 -11.37363 -11.34575 -11.32980 -11.32761 -11.32440 -11.32103 -9.81551 -9.28520 -9.13318 -7.56435 -7.55585 -7.55584 -6.97187 -6.97134 -6.97067 -6.81566 -6.81466 -6.81291 -3.30320 -3.29908 -3.29905 -3.28919 -3.28919 -1.58159 -1.51755 -1.45656 -1.34414 -1.33599 -1.26280 -1.21620 -1.15482 -1.14477 -1.13894 -1.11094 -1.06511 -1.03655 -0.99029 -0.97969 -0.97068 -0.92226 -0.90005 -0.89234 -0.89163 -0.85852 -0.84238 -0.80825 -0.78957 -0.78331 -0.76281 -0.76145 -0.74854 -0.72458 -0.71342 -0.70586 -0.68885 -0.68272 -0.67543 -0.66480 -0.65140 -0.62610 -0.61945 -0.60628 -0.59837 -0.59309 -0.57315 -0.57007 -0.56483 -0.53477 -0.51712 -0.50302 -0.49194 -0.47719 -0.42923 -0.41607 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.04962 -0.01436 0.03138 0.04098 0.04892 0.05453 0.06926 0.07671 0.08037 0.09123 0.11358 0.12580 0.14540 0.15269 0.15750 0.16995 0.18473 0.19151 0.19676 0.20848 0.22337 0.22606 0.24029 0.24721 0.25241 0.25756 0.26823 0.27174 0.29338 0.30616 0.32999 0.33777 0.33990 0.37001 0.38249 0.39629 0.41103 0.41999 0.43427 0.44665 0.45879 0.47045 0.49217 0.51104 0.51896 0.52685 0.54555 0.55035 0.55655 0.56750 0.57487 0.57736 0.58831 0.60320 0.61583 0.63129 0.63644 0.65694 0.66332 0.67315 0.68181 0.69044 0.69868 0.71356 0.72067 0.73100 0.73769 0.74216 0.74264 0.75283 0.76134 0.76489 0.77782 0.78124 0.79646 0.79982 0.80787 0.81823 0.83462 0.86142 0.87705 0.88438 0.89824 0.90473 0.90768 0.91915 0.93445 0.93668 0.94121 0.95210 0.95382 0.96588 0.97140 0.98840 0.99351 1.00838 1.01614 1.02225 1.02647 1.03197 1.04261 1.05564 1.05995 1.06818 1.07824 1.08366 1.09035 1.09971 1.10704 1.11779 1.13476 1.14453 1.15193 1.16908 1.17479 1.17998 1.20545 1.20999 1.23857 1.25418 1.26072 1.27873 1.29062 1.30149 1.33422 1.35450 1.37698 1.38846 1.39788 1.40480 1.41663 1.42729 1.43665 1.45368 1.49578 1.50447 1.52252 1.53520 1.54465 1.60409 1.60768 1.61166 1.63040 1.64223 1.66944 1.67364 1.68913 1.70679 1.72163 1.72621 1.75455 1.76016 1.76218 1.82943 1.83216 1.86497 1.90663 1.95206 1.96557 1.98636 2.00473 2.01130 2.01416 2.02350 2.03577 2.04868 2.06942 2.07581 2.08192 2.09282 2.11874 2.13622 2.15844 2.16561 2.19048 2.19386 2.21160 2.23361 2.23808 2.28115 2.31057 2.31344 2.33658 2.36191 2.36896 2.38866 2.39381 2.39610 2.42890 2.43032 2.44040 2.45168 2.46930 2.49149 2.49828 2.52531 2.53299 2.54649 2.55806 2.57358 2.58691 2.59930 2.64562 2.64783 2.67222 2.73399 2.80174 2.81045 2.83570 2.89203 2.92342 2.92720 2.95294 2.97411 3.00470 3.01615 3.02928 3.06382 3.07353 3.13179 3.17134 3.17693 3.27074 3.35272 3.70331 3.95008 4.05653 4.20540 4.26823 4.35155 4.38811 4.41561 4.43037 4.44623 4.45563 4.47854 4.54875 4.65983 4.67362 4.71475 4.76680 4.77407 5.04363 9.23928 75.33723 9.97153 -18.4540 -9.5218 -2.9953 20.9807 |XX|YY|ZZ|XY|XZ|YZ| 27.2900 -139.0407 -127.7364 40.6388 16.5133 0.3059 |XX|YY|ZZ|XY|XZ|YZ| 107.1191 -59.2116 -47.9074 40.6388 16.5133 0.3059 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -623.3922 -123.1562 9.4825 -30.4371 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1.0785 0.0002 0.0023 0.0021 0.0124 0.0128 0.0225 0.0328 0.0492 0.0701 0.0769 0.1202 0.0346 0.1457 0.1770 0.4021 0.1845 0.2013 0.4274 0.1489 0.3942 0.3364 0.5502 0.5850 0.6526 1.2421 0.8848 1.0232 1.2185 1.0979 1.5435 1.6201 1.8024 2.6298 2.4389 1.5714 0.5418 2.2320 1.5751 0.6680 0.6979 0.9772 1.8186 0.9573 1.1580 1.0159 1.3299 5.0242 1.1165 2.0175 1.9866 1.4773 2.7309 1.2326 2.5290 1.4583 12.5413 2.8510 1.5720 2.0842 1.6144 1.3779 1.7471 1.5937 3.6741 2.4291 2.6266 1.8475 2.4977 2.6501 2.4437 3.6946 3.9076 1.7909 1.9730 9.9879 9.9691 10.9068 2.0295 2.0579 6.6725 6.7605 7.1952 7.3850 7.3099 7.3733 7.4375 7.4677 7.5236 7.6298 7.9556 8.9412 8.9729 9.3851 8.3974 9.7630 5.2647 5.7458 9.5500 2.5796 8.5809 3.9362 1.0449 5.8775 9.3536 2.1525 8.1706 13.9884 9.9147 16.4113 17.9008 9.9384 36.6161 9.5793 10.0341 15.0733 3.5963 7.4922 7.3140 23.8027 24.1271 31.6644 64.2912 50.0862 50.2039 49.7790 114.2749 0.7588 12.5854 62.5756 21.1522 81.3087 16.5297 22.0401 33.7965 72.7861 0.4801 2.3370 2.6483 61.3643 38.6257 1.4826 33.0074 35.2541 43.3222 101.5798 44.2133 0.9282 5.8927 303.4954 42.9828 3.7759 3.0943 12.8476 14.9326 11.1349 2.6721 111.4240 0.3534 93.0606 73.7073 86.3425 122.4221 16.6314 6.7818 22.1148 5.8922 228.2006 12.8048 3.4778 6.5212 66.8877 47.4236 14.2178 2.6444 9.5701 0.0523 1.5392 6.2891 2.1175 10.8635 4.6156 4.1275 79.4755 116.5584 114.5581 77.3626 1.0197 1.1319 4.5655 2.2221 4.6835 1.8467 1.2054 0.8560 2.4881 0.4454 3.0698 0.3735 1.7762 1.2573 3.4607 2.9560 2.3519 5.3428 6.8129 1.5823 1.3278 1.3438 2.9219 1.6280 0.9363 1.4680 1.6114 1.5600 0.8449 3.3212 4.7485 2.8069 10.5233 6.0276 1.4571 1.7364 2.4040 23.2383 2.7449 1.6801 6.6705 12.3265 5.9953 3.2849 0.6779 1.3839 13.1842 1.4304 4.3769 9.2695 15.1950 1.6104 8.1648 9.3230 2.1619 5.3738 3.1588 2.2296 10.0000 4.5248 10.6416 8.3287 1.7194 2.2526 7.3775 4.1839 6.6535 3.7267 11.2997 94.7434 133.0337 0.5356 7.3316 0.1898 11.7537 11.2820 27.4734 7.8074 6.6856 49.1891 94.5497 37.4933 50.8938 48.3971 91.3006 100.5661 160.0690 157.6014 79.9748 99.7068 47.2920 80.9477 33.0485 0.7427 0.7415 0.7469 0.7244 0.7262 0.7455 0.7360 0.6866 0.7380 0.4064 0.6041 0.4651 0.7385 0.6255 0.3471 0.2537 0.5150 0.2644 0.2168 0.4987 0.2089 0.5832 0.3639 0.5005 0.4641 0.6014 0.6218 0.5790 0.2021 0.5517 0.1621 0.7482 0.0788 0.6584 0.1712 0.4440 0.4214 0.2459 0.7398 0.4038 0.1694 0.1099 0.6809 0.1083 0.0874 0.7055 0.1673 0.0826 0.1445 0.2703 0.4502 0.6680 0.1804 0.7493 0.5839 0.2411 0.7377 0.2733 0.0967 0.5794 0.4882 0.3716 0.7238 0.6350 0.5520 0.7486 0.5529 0.3718 0.2744 0.3449 0.2803 0.3031 0.7036 0.7377 0.4754 0.6689 0.6432 0.7302 0.6592 0.0515 0.0726 0.4912 0.7331 0.5146 0.7381 0.3733 0.2464 0.1306 0.2268 0.0710 0.5435 0.6006 0.1985 0.8524 0.8516 0.8551 0.8401 0.8414 0.8542 0.8480 0.8142 0.8492 0.5779 0.7532 0.6349 0.8496 0.7696 0.5153 0.4047 0.6799 0.4183 0.3563 0.6656 0.3456 0.7367 0.5336 0.6671 0.6340 0.7511 0.7668 0.7333 0.3363 0.7111 0.2789 0.8560 0.1461 0.7940 0.2923 0.6150 0.5929 0.3948 0.8505 0.5753 0.2898 0.1980 0.8101 0.1955 0.1607 0.8273 0.2867 0.1526 0.2526 0.4256 0.6209 0.8010 0.3056 0.8567 0.7373 0.3886 0.8490 0.4292 0.1764 0.7337 0.6561 0.5419 0.8398 0.7768 0.7114 0.8562 0.7121 0.5420 0.4306 0.5129 0.4379 0.4652 0.8260 0.8491 0.6445 0.8016 0.7829 0.8440 0.7946 0.0979 0.1354 0.6588 0.8460 0.6795 0.8493 0.5437 0.3954 0.2310 0.3698 0.1326 0.7042 0.7505 0.3313 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 6 6 6 6 6 6 6 7 16 8 8 6 6 6 6 16 6 7 1 1 1 35 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 1.00783 1.00783 1.00783 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4145.1583 10918.1095 13422.3666 0.99948 0.03217 -0.00020 -0.03217 0.99946 0.00626 0.00040 -0.00625 0.99998 1 0.02090 0.00793 0.00645 0.43539 0.16530 0.13446 9.99 31.88 41.08 76.30 108.88 121.51 136.16 202.57 231.21 238.16 269.74 314.95 356.57 390.70 422.84 454.18 456.89 491.46 510.45 593.39 629.06 641.25 697.40 747.94 786.87 851.93 864.53 907.30 929.66 975.66 1017.55 1032.35 1058.05 1159.21 1177.16 1241.04 1289.20 1297.37 1340.28 1382.92 1432.74 1476.32 1521.54 1539.46 1583.78 1594.51 1607.17 1648.00 1651.05 1654.38 1668.32 1698.10 1704.46 1747.52 1792.68 1822.45 1866.34 1901.85 1919.47 1977.61 1980.83 2070.96 2074.36 2131.21 2149.89 2186.72 2202.34 2309.02 2322.61 2346.15 2364.63 2373.31 2409.28 2415.92 2540.43 2547.69 2585.35 2614.30 2627.46 4690.53 4731.67 4788.68 4827.48 4855.19 4870.88 4884.23 4892.11 4908.73 4942.57 5204.31 5354.72 5363.77 5529.32 0.274547 0.292513 0.293457 0.223710 -4085.504345 -4085.486379 -4085.485435 -4085.555182 2.339326D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1ccc(c(c1)CNS(=O)(=O)c2ccc(s2)C[NH3+])Br C48869871 RHF 6-31G(d) (6D,10F) C1 360.968008 |X|Y|Z| 42.242032 23.479323 74.015489 41.871417 14 6 7 16 11 1 2 |36.858105| |13.768095|36.858105| |7.943771|13.754020|36.858105| |6.921845|7.982243|13.790014|36.858105| |7.878327|6.814383|7.856272|13.699547|36.858105| |13.760022|7.952025|6.886683|8.013854|13.709390|36.858105| |5.021433|4.425476|4.987707|7.488192|12.622023|7.590440|36.858105| |4.175005|3.811690|4.296497|5.974753|7.827120|5.659101|12.969278|53.358707| |3.097549|2.889708|3.205031|4.102213|4.800695|3.885125|7.038373|16.136481|388.023441| |2.803051|2.639326|2.878038|3.499588|3.926234|3.368227|4.973258|10.611072|95.260391|73.516695| |2.907236|2.653317|2.863751|3.580079|4.315809|3.665269|6.473249|10.584961|95.041080|13.485257|73.516695| |2.716422|2.660264|3.064882|3.892032|4.097162|3.247248|5.443618|9.489499|76.174297|13.297188|13.307305|36.858105| |2.481349|2.494883|2.897883|3.545017|3.521476|2.856725|4.228240|7.230232|48.571076|11.331164|8.923904|14.142841|36.858105| |2.222672|2.269812|2.643123|3.147489|3.036839|2.502310|3.516439|5.445011|33.641437|7.724728|7.065069|8.267622|13.323129|36.858105| |2.212163|2.242381|2.600062|3.118327|3.051331|2.509643|3.611841|5.254516|32.225708|6.888192|7.352016|7.760467|8.234448|14.093295|36.858105| |2.510291|2.469845|2.835202|3.538855|3.680917|2.963763|4.794956|6.803917|44.335172|8.212605|10.933991|11.045147|7.421939|7.421310|10.997504|388.023441| |1.963008|2.003139|2.296619|2.665344|2.582029|2.181812|2.946002|4.107088|24.073486|5.303195|5.779716|4.864495|5.073233|7.503378|12.784944|48.188620|36.858105| |1.756145|1.767302|1.979801|2.266403|2.250485|1.949303|2.582192|3.626096|21.893219|4.934296|5.466247|4.154066|4.222837|5.584612|7.722408|39.448269|12.470698|53.358707| |1.697182|1.706209|1.904054|2.169979|2.158391|1.879623|2.469942|3.554059|21.843318|5.071926|5.365382|4.135656|4.393122|5.845459|7.107507|35.802707|9.037626|25.638398|0.500000| |1.792268|1.783220|1.983058|2.286041|2.313359|2.008685|2.705785|3.771488|23.184619|5.126060|6.008354|4.318187|4.128050|5.061967|7.085087|43.555123|9.014673|25.624456|0.325795|0.500000| |1.637077|1.652896|1.841114|2.077525|2.052533|1.798676|2.313724|3.204912|18.886502|4.301115|4.747805|3.419725|3.478654|4.430996|5.668386|31.244181|8.949996|25.624501|0.323092|0.323544|0.500000| |4.086532|4.609166|6.732632|9.973687|6.627226|4.582489|5.972335|7.490432|30.576844|6.460490|6.440532|4.800695|4.590473|4.231867|4.155406|31.516302|3.452368|3.764277|0.072989|0.075791|0.069544|2539.412838| |17.735260|8.914491|5.647444|4.978741|5.625962|8.929553|4.103158|4.811295|19.509181|4.497848|4.666227|2.398529|2.203545|1.987176|1.979666|15.875931|1.775941|2.190880|0.043333|0.045713|0.041901|113.015186|0.500000| |8.907139|17.732279|8.940693|5.670725|4.922662|5.648760|3.541597|4.294167|17.746822|4.130287|4.105926|2.330553|2.220673|2.048299|2.018864|15.520112|1.829934|2.212061|0.043686|0.045371|0.042523|130.704837|0.214307|0.500000| |5.645421|8.895743|17.759040|8.936654|5.618294|4.962431|4.074998|4.996812|20.490971|4.678618|4.569606|2.864118|2.787993|2.603229|2.543802|19.047164|2.279783|2.655780|0.052155|0.053712|0.050702|222.947663|0.124042|0.214899|0.500000| |8.935218|5.656403|4.959409|5.680989|8.944498|17.721208|7.085496|7.409782|27.757733|6.029551|6.844585|3.133922|2.717852|2.372419|2.393598|20.419653|2.086891|2.581876|0.050930|0.054799|0.048635|129.542716|0.215872|0.124245|0.107689|0.500000| |4.787996|3.990325|4.186248|5.595896|8.913967|7.320189|17.661985|12.477007|44.822907|8.175037|12.090224|4.646301|3.631477|3.079516|3.206512|30.444197|2.684321|3.299546|0.064455|0.071539|0.060781|153.041683|0.114003|0.090802|0.096342|0.225481|0.500000| |4.257811|3.976628|4.655962|6.914183|8.920050|5.780988|17.605678|12.300188|46.525334|8.039890|11.224243|6.013541|4.523507|3.904582|4.208677|42.132629|3.407216|3.967729|0.075976|0.085264|0.072090|226.704056|0.098365|0.090536|0.110208|0.148293|0.302422|0.500000| |4.322381|4.072592|4.673491|6.388291|7.536843|5.570570|8.910929|25.967548|61.104586|13.216546|10.166109|6.104654|5.252579|3.926624|3.626045|30.753126|2.859856|3.413187|0.068928|0.071173|0.061960|198.182109|0.100705|0.093556|0.111377|0.141803|0.184173|0.189227|0.500000| |2.458171|2.477562|2.852992|3.415937|3.377464|2.795409|3.906188|6.950522|44.757767|12.360490|7.979663|8.928505|17.769959|8.579777|5.725076|37.628928|4.042244|4.772348|0.103062|0.094791|0.082861|144.344451|0.060930|0.061619|0.076511|0.073861|0.093953|0.110379|0.150027|0.500000| |2.047281|2.113838|2.450554|2.833197|2.687095|2.258678|2.997451|4.588635|27.259979|6.587024|5.819814|5.745536|8.615850|17.725532|8.869944|37.548647|6.662756|7.030453|0.156557|0.124079|0.119077|128.063852|0.051203|0.053669|0.068199|0.059356|0.073745|0.090589|0.094351|0.201374|0.500000| |2.004393|2.048422|2.350379|2.723989|2.632142|2.224579|2.983389|4.001723|22.708114|4.905343|5.588037|4.362943|4.291582|5.665152|8.809271|45.394362|17.634006|12.360051|0.179540|0.218358|0.220280|119.501457|0.050325|0.051968|0.064823|0.058976|0.075857|0.097810|0.076727|0.097157|0.140096|0.500000| |1.866237|1.927149|2.214263|2.522720|2.397845|2.043074|2.659154|3.734667|21.412185|4.868907|5.035431|4.176931|4.641386|7.012319|8.903915|36.410277|17.648912|12.334434|0.219373|0.179115|0.218850|112.050393|0.047014|0.049325|0.061977|0.053961|0.067102|0.083720|0.073897|0.107425|0.201942|0.300302|0.500000| 4083.745969 -14191.000106 4013.468984 -236.712368 -6330.497520 2242.507152 -4087.990368 2.001039 4037FFFFFFFFFFED 432148DD85300D01 42A82DF9BBB753F1 4124C18000000000 37B16C2614EA0801 425A7C81BADE7FFE