Version2.4 2021-04-30T02:39:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)Cl)[N-]S(=O)(=O)c2c(n(c[nH+]2)C)Cl C26528132 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)Cl)[N-]S(=O)(=O)c2c(n(c[nH+]2)C)Cl C01[X(C11H11Cl2N3O2S1)] 84 C1 319 Cc1ccc(c(c1)Cl)[N-]S(=O)(=O)c1[nH+]cn(c1Cl)C Cc1ccc(c(c1)Cl)[N-]S(=O)(=O)c1[nH+]cn(c1Cl)C Cn1c[nH+]c(c1Cl)[S](=O)(=O)[N-]c2ccc(C)cc2Cl InChIKey=PHJVLNHWQXVCSB-UHFFFAOYSA-O InChI=1S/C11H10Cl2N3O2S/c1-7-3-4-9(8(12)5-7)15-19(17,18)11-10(13)16(2)6-14-11/h3-6H,1-2H3/q-1/p+1 InChI=1/C11H10Cl2N3O2S/c1-7-3-4-9(8(12)5-7)15-19(17,18)11-10(13)16(2)6-14-11/h3-6H,1-2H3/q-1/p+1/fC11H11Cl2N3O2S/h14H/q Cc1ccc(c(c1)Cl)[N-]S(=O)(=O)c2c(n(c[nH+]2)C)Cl C01[X(C11H11Cl2N3O2S1)] 84 C01 319 Cc1ccc(c(c1)Cl)[N-]S(=O)(=O)c1[nH+]cn(c1Cl)C [Cl][C]1=C([NH][CH][N]1C)[S@]([N][C]1[CH][CH][C]([CH][C]1Cl)C)([O])=O C[C]1[CH][CH][C]([N][S]([O])(=O)C2=C(Cl)N(C)[CH]N2)[C](Cl)[CH]1 InChIKey=JMEVPYQVCDMNCW-UHFFFAOYSA-N InChI=1S/C11H11Cl2N3O2S/c1-7-3-4-9(8(12)5-7)15-19(17,18)11-10(13)16(2)6-14-11/h3-6,14H,1-2H3 InChI=1/C11H11Cl2N3O2S/c1-7-3-4-9(8(12)5-7)15-19(17,18)11-10(13)16(2)6-14-11/h3-6,14H,1-2H3 1889.0413960297 -2052.3413088 1-A 7358.7713 82 237 319 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.88181 -104.78327 -92.18100 -20.51589 -20.51199 -15.73398 -15.71451 -15.49727 -11.41858 -11.38692 -11.34731 -11.33576 -11.25425 -11.25011 -11.20656 -11.20394 -11.20106 -11.19977 -11.19436 -10.61480 -10.51626 -9.14948 -8.08441 -8.08052 -8.08040 -7.98569 -7.98248 -7.98244 -6.83619 -6.83547 -6.83487 -1.48545 -1.43640 -1.32591 -1.30238 -1.21047 -1.19936 -1.13235 -1.09529 -1.08043 -1.07273 -1.00871 -0.95918 -0.94269 -0.91599 -0.89489 -0.84831 -0.81863 -0.79218 -0.75213 -0.74769 -0.73163 -0.71087 -0.68806 -0.67387 -0.65835 -0.65434 -0.64134 -0.62348 -0.61475 -0.60341 -0.57923 -0.55497 -0.55382 -0.54409 -0.52417 -0.51394 -0.50986 -0.50713 -0.50221 -0.48096 -0.46827 -0.46716 -0.44986 -0.44432 -0.42261 -0.41354 -0.40190 -0.38145 -0.36934 -0.29972 -0.24858 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08422 0.13248 0.15751 0.17083 0.17539 0.18490 0.20868 0.22997 0.23602 0.24412 0.24917 0.26080 0.27576 0.28568 0.30578 0.31491 0.32169 0.33805 0.34586 0.36491 0.37155 0.38038 0.39237 0.40236 0.42162 0.43369 0.44360 0.46328 0.48761 0.50341 0.51393 0.52312 0.52929 0.54476 0.55485 0.57005 0.59433 0.60187 0.60733 0.60882 0.62159 0.62858 0.64766 0.64950 0.66974 0.68349 0.69543 0.70725 0.74396 0.74488 0.75327 0.76122 0.76482 0.76751 0.77436 0.80134 0.81584 0.81701 0.82473 0.84868 0.86281 0.86927 0.87290 0.88176 0.89622 0.92848 0.94299 0.95031 0.95365 0.96085 0.96755 0.96962 0.98860 0.99278 0.99809 1.02012 1.02566 1.03731 1.04673 1.05974 1.06202 1.07413 1.08343 1.08495 1.09499 1.10124 1.10746 1.12216 1.13691 1.14480 1.14824 1.15645 1.16888 1.17706 1.18227 1.19612 1.19637 1.19954 1.20158 1.21321 1.23003 1.23910 1.26109 1.26689 1.27957 1.28312 1.30344 1.31555 1.32705 1.34594 1.35673 1.37040 1.37807 1.39809 1.41256 1.42621 1.44817 1.45511 1.47439 1.48544 1.50097 1.50898 1.52792 1.54157 1.55243 1.56103 1.60047 1.61254 1.61908 1.63316 1.64455 1.66176 1.67608 1.68971 1.71633 1.73257 1.74369 1.75787 1.77189 1.77402 1.79474 1.80385 1.83139 1.86793 1.88060 1.88472 1.93723 2.00266 2.04972 2.09566 2.10873 2.12814 2.13708 2.14309 2.15277 2.16514 2.16769 2.17810 2.18713 2.19929 2.22134 2.23578 2.24794 2.26991 2.28536 2.29127 2.31189 2.33592 2.34071 2.36738 2.36806 2.38537 2.42483 2.43834 2.46669 2.48009 2.48254 2.48752 2.49904 2.52047 2.52244 2.53000 2.54287 2.57604 2.59265 2.63079 2.64659 2.64785 2.68071 2.68204 2.69188 2.71077 2.72150 2.73025 2.78689 2.83525 2.85798 2.87136 2.88927 2.94477 2.98951 3.01379 3.05087 3.05438 3.06976 3.09261 3.16370 3.18515 3.22035 3.25381 3.26097 3.29993 3.32235 3.35458 3.37902 3.44349 3.58720 3.83580 4.28329 4.33930 4.36384 4.42034 4.46675 4.53515 4.54646 4.57357 4.58129 4.59347 4.67161 4.70092 4.71619 4.74187 4.75956 4.83979 4.89216 4.90537 5.19810 9.05588 -14.0612 2.8067 -2.8857 14.6261 |XX|YY|ZZ|XY|XZ|YZ| -60.2150 -140.1608 -132.4024 -7.8009 16.6704 7.0386 |XX|YY|ZZ|XY|XZ|YZ| 50.7111 -29.2347 -21.4764 -7.8009 16.6704 7.0386 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -309.7007 27.7488 -11.5932 -30.2768 17.3683 -52.1381 -49.8659 4.3053 -0.0070 -22.9912 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -5922.9569 -1686.8939 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0.2305 0.2868 0.6762 0.6923 0.7474 0.7375 0.7197 0.5562 0.1408 0.7061 0.2948 0.6580 0.2162 0.2554 0.3542 0.4927 0.1696 0.3742 0.7475 0.7499 0.6546 0.5183 0.3895 0.2843 0.3466 0.1639 0.4507 0.0593 0.7499 0.0077 0.7495 0.3797 0.7500 0.7451 0.3014 0.1865 0.2506 0.2100 0.8568 0.8551 0.8567 0.8318 0.8555 0.7971 0.7360 0.8001 0.8246 0.7125 0.7703 0.7390 0.8501 0.8571 0.4361 0.8557 0.4000 0.7305 0.6230 0.5046 0.4701 0.8551 0.7613 0.2672 0.8533 0.8048 0.7792 0.7099 0.8390 0.3329 0.3668 0.4101 0.8344 0.2103 0.2937 0.8358 0.8398 0.2211 0.8381 0.8558 0.6900 0.8561 0.8571 0.8395 0.3276 0.8506 0.3747 0.4457 0.8068 0.8182 0.8555 0.8489 0.8370 0.7148 0.2468 0.8277 0.4553 0.7937 0.3556 0.4069 0.5231 0.6602 0.2900 0.5447 0.8555 0.8571 0.7912 0.6827 0.5606 0.4428 0.5148 0.2816 0.6214 0.1119 0.8571 0.0153 0.8568 0.5505 0.8571 0.8540 0.4632 0.3143 0.4007 0.3471 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 6 6 6 6 6 6 6 17 7 16 8 8 6 6 7 6 7 1 6 17 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 14.00307 12.00000 14.00307 1.00783 12.00000 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3119.9848 10874.2758 12295.4463 0.99991 -0.00852 0.01035 0.00850 0.99996 0.00155 -0.01037 -0.00146 0.99995 1 0.02776 0.00797 0.00704 0.57845 0.16596 0.14678 16.12 19.45 34.14 51.07 66.13 159.64 165.42 197.64 212.23 250.62 291.82 292.10 348.81 397.68 426.62 430.35 477.98 511.52 549.41 634.02 679.28 709.03 736.67 780.95 808.78 838.13 872.18 903.63 988.19 1055.13 1073.50 1105.28 1127.18 1154.70 1162.18 1241.52 1328.24 1361.33 1417.54 1446.34 1535.22 1550.74 1567.57 1588.11 1674.57 1686.16 1706.75 1755.35 1773.08 1797.34 1817.76 1838.50 1860.50 1912.62 1921.18 1973.29 2034.81 2062.35 2105.45 2214.82 2232.25 2256.34 2301.34 2325.18 2336.44 2348.15 2363.89 2378.15 2413.59 2493.43 2510.05 2578.00 2609.13 4597.66 4666.49 4693.62 4705.93 4814.76 4828.80 4830.50 4861.76 4879.83 5024.04 5451.84 0.233077 0.250657 0.251601 0.182177 -2052.108232 -2052.090652 -2052.089708 -2052.159132 2.328492D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1ccc(c(c1)Cl)[N-]S(=O)(=O)c2c(n(c[nH+]2)C)Cl C26528132 RHF 6-31G(d) (6D,10F) C1 318.994904 |X|Y|Z| 35.725462 23.176286 74.465680 39.505657 13 6 7 16 9 3 1 |36.858105| |12.606250|36.858105| |7.529337|13.697455|36.858105| |5.005671|7.875188|13.824602|36.858105| |4.369718|6.687954|7.842956|13.583076|36.858105| |5.007528|7.899932|6.965032|8.040853|13.657414|36.858105| |7.538137|13.771867|8.048989|6.933245|7.821812|13.758871|36.858105| |3.658976|4.767765|4.247179|4.759396|6.977086|10.878069|7.084038|448.794386| |3.318816|4.504607|5.113624|7.685317|13.777981|7.980905|5.184103|51.919233|53.358707| |2.809599|3.596924|4.278316|6.194679|7.385257|4.972895|3.800665|34.363411|16.973141|388.023441| |2.608540|3.241236|3.859748|5.246639|5.618872|4.110023|3.329472|28.819143|10.188040|93.166444|73.516695| |2.720895|3.402764|4.146280|5.758096|5.910512|4.217538|3.441466|28.680760|10.202056|94.179835|13.926291|73.516695| |2.315542|2.836017|3.138521|4.037468|4.918207|3.960087|3.097504|31.934768|10.335577|75.434188|13.659466|13.057420|36.858105| |2.149485|2.584584|2.773295|3.415133|4.146042|3.591325|2.861432|30.886106|7.902883|46.324249|8.879663|9.972998|14.188799|36.858105| |1.888553|2.218168|2.349982|2.802295|3.294333|2.960229|2.438130|26.011689|5.860425|33.932098|7.475486|7.416098|8.650534|13.738898|53.358707| |1.863521|2.185913|2.340142|2.801431|3.240512|2.866166|2.375049|24.547519|5.759568|35.019773|8.540325|7.303138|8.675878|8.715752|19.681974|36.858105| |2.073888|2.479756|2.717095|3.366378|3.919493|3.297463|2.677455|27.048293|7.374119|49.948343|12.740115|9.364053|13.911357|8.809650|12.155722|14.562902|53.358707| |2.084075|2.485038|2.754020|3.409330|3.853895|3.209253|2.642556|25.532894|6.984473|48.397047|15.352410|8.940887|9.210055|6.120654|8.325294|9.096100|25.819916|0.500000| |1.701438|1.959384|2.039506|2.359699|2.724794|2.542682|2.152118|22.802743|4.563831|25.172227|5.653716|5.798720|5.264319|7.500864|17.746347|7.693410|7.306036|0.117746|36.858105| |2.201357|2.629469|2.763247|3.309504|3.996557|3.629794|2.937659|31.750009|6.939541|36.043462|6.780639|8.843535|6.896080|11.251173|9.622126|5.012092|6.760416|0.111509|6.044422|448.794386| |17.533291|8.821824|6.672580|4.578380|3.918950|4.290911|5.869174|26.012163|4.165877|18.903794|4.523186|4.550243|2.191663|2.016146|2.438808|1.789674|2.716400|0.056360|1.613023|16.274657|0.500000| |17.568601|8.839366|5.561763|4.165225|3.919052|4.744208|7.234821|29.834169|4.179898|18.320967|4.247481|4.391862|2.188828|2.061454|2.485709|1.793048|2.683336|0.054714|1.662150|17.082171|0.302025|0.500000| |17.533559|8.822166|6.673794|4.578411|3.918669|4.290942|5.869235|26.012872|4.164455|18.918061|4.356854|4.724537|2.202928|2.062718|2.464509|1.776016|2.676378|0.054655|1.640955|17.192633|0.302251|0.302019|0.500000| |6.974892|8.906527|17.687121|9.000184|5.618142|4.997477|5.687464|27.493563|5.647366|26.689156|6.248750|6.736563|2.805756|2.489805|2.915509|2.146577|3.370242|0.070319|1.874442|19.860711|0.188961|0.140021|0.189060|0.500000| |4.098864|5.636985|8.995236|17.741062|8.888836|5.684997|4.985480|31.404588|9.457392|49.149079|10.805549|12.399213|4.202936|3.457840|3.869781|2.882878|4.800041|0.100857|2.370792|26.225883|0.108251|0.096062|0.108324|0.219232|0.500000| |6.951889|8.913894|5.682198|4.984618|5.618161|8.988258|17.728191|55.080976|5.753954|22.846663|5.088476|5.207895|2.758573|2.611689|3.088652|2.199062|3.303108|0.066229|2.041878|21.785785|0.151401|0.220823|0.151400|0.124345|0.108095|0.500000| |1.709961|1.976159|2.100651|2.463182|2.791357|2.518105|2.132499|21.603730|4.745624|28.130863|7.212815|6.040959|5.901280|5.916210|12.222784|17.836199|12.226235|0.205452|6.781656|32.045787|0.045945|0.045892|0.045288|0.054052|0.070365|0.055413|0.500000| |1.735771|1.996947|2.046111|2.346679|2.749691|2.634554|2.226311|24.520540|4.548087|23.812521|5.278649|5.433443|4.748959|6.684334|12.431627|6.035687|6.303037|0.104457|17.652662|49.443263|0.045471|0.047495|0.046370|0.051873|0.064369|0.059307|0.149744|0.500000| |1.584809|1.808145|1.879909|2.154277|2.452224|2.298917|1.972008|20.479688|4.034795|22.393841|5.252586|5.137581|4.478615|5.627516|12.512215|7.396207|6.752474|0.113366|17.651673|36.325072|0.042055|0.043067|0.042397|0.048339|0.060348|0.052214|0.214462|0.299725|0.500000| |1.648721|1.887654|1.973570|2.271374|2.577233|2.394699|2.051020|21.010475|4.241724|23.773204|5.281878|5.743906|4.739998|6.679244|12.427594|6.024285|6.292223|0.104249|17.652621|49.420899|0.043338|0.044633|0.044559|0.050753|0.063869|0.054000|0.149455|0.299450|0.299749|0.500000| 2050.404481 -8633.049020 2819.087927 -177.826239 -3941.382851 1889.041532 -2052.341319 2.000945 4037FFFFFFFFFFDB 431F043C735E3FFD 42A83541E9A73830 41060F7FFFFFFFFF 37A16C2614EA0800 422230D8083BFFFF