Version2.4 2021-04-27T06:36:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1nc([nH]n1)SC[C@]2(CC2(Cl)Cl)C C06383543 RHF 6-31G(d) (6D,7F) Cc1nc([nH]n1)SC[C@]2(CC2(Cl)Cl)C C01[X(C8H11Cl2N3S1)] 69 C1 244 C[C@]1(CSc2[nH]nc(n2)C)CC1(Cl)Cl C[C@]1(CSc2[nH]nc(n2)C)CC1(Cl)Cl Cc1n[nH]c(SC[C@@]2(C)CC2(Cl)Cl)n1 InChIKey=FIQBPOJZSXHNMK-SSDOTTSWSA-N InChI=1S/C8H11Cl2N3S/c1-5-11-6(13-12-5)14-4-7(2)3-8(7,9)10/h3-4H2,1-2H3,(H,11,12,13)/t7-/m1/s1 InChI=1/C8H11Cl2N3S/c1-5-11-6(13-12-5)14-4-7(2)3-8(7,9)10/h3-4H2,1-2H3,(H,11,12,13)/t7-/m1/s1/f/h13H Cc1nc([nH]n1)SC[C@]2(CC2(Cl)Cl)C C01[X(C8H11Cl2N3S1)] 69 C01 244 C[C@]1(CSc2[nH]nc(n2)C)CC1(Cl)Cl C[C@]1(CS[C]2[NH][N][C]([N]2)C)CC1(Cl)Cl C[C]1[N]N[C]([N]1)SC[C@@]2(C)CC2(Cl)Cl InChIKey=FIQBPOJZSXHNMK-SSDOTTSWSA-N InChI=1S/C8H11Cl2N3S/c1-5-11-6(13-12-5)14-4-7(2)3-8(7,9)10/h3-4H2,1-2H3,(H,11,12,13)/t7-/m1/s1 InChI=1/C8H11Cl2N3S/c1-5-11-6(13-12-5)14-4-7(2)3-8(7,9)10/h3-4H2,1-2H3,(H,11,12,13)/t7-/m1/s1/f/h13H 1223.4421282940 -1789.1186785 1-A 5246.4424 65 179 244 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83590 -104.83527 -91.97053 -15.64870 -15.58775 -15.55248 -11.36926 -11.34461 -11.28989 -11.28852 -11.28175 -11.26316 -11.23819 -11.22414 -10.56967 -10.56904 -8.98126 -8.03906 -8.03843 -8.03559 -8.03543 -8.03495 -8.03476 -6.66434 -6.66274 -6.66073 -1.42797 -1.25122 -1.20610 -1.15122 -1.12573 -1.09938 -1.05577 -0.99091 -0.98387 -0.92710 -0.83845 -0.82866 -0.79408 -0.74320 -0.72918 -0.67906 -0.67226 -0.65435 -0.63492 -0.61099 -0.59049 -0.57481 -0.56884 -0.56273 -0.55329 -0.54649 -0.54204 -0.52503 -0.51220 -0.49456 -0.48064 -0.46485 -0.44349 -0.44257 -0.43411 -0.42328 -0.40510 -0.40089 -0.33413 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.15927 0.16507 0.17496 0.18205 0.22294 0.22556 0.23296 0.24762 0.25493 0.26807 0.27417 0.29379 0.30136 0.31422 0.32774 0.33211 0.34546 0.34881 0.35104 0.38668 0.39526 0.40859 0.42166 0.43841 0.44672 0.47860 0.48941 0.52415 0.54422 0.55361 0.56855 0.59656 0.60861 0.61896 0.62464 0.64251 0.66035 0.66852 0.69272 0.70347 0.71480 0.74115 0.75260 0.76042 0.76116 0.78616 0.79656 0.79862 0.81228 0.83953 0.84660 0.85653 0.86827 0.89224 0.90793 0.92763 0.93668 0.94101 0.96257 0.96705 0.97151 0.98886 1.00199 1.01655 1.03879 1.05575 1.07124 1.08789 1.09432 1.10757 1.11385 1.11702 1.12367 1.12908 1.13187 1.14355 1.14755 1.16311 1.16950 1.17550 1.17809 1.19027 1.19653 1.19982 1.21835 1.21966 1.22403 1.23547 1.26938 1.27773 1.30886 1.31294 1.31795 1.33918 1.35954 1.37209 1.37967 1.42083 1.45286 1.47166 1.51545 1.53668 1.57093 1.58519 1.61185 1.62075 1.65859 1.66731 1.68703 1.70966 1.75256 1.79984 1.82189 1.83397 1.87090 1.88800 1.99115 2.00691 2.01857 2.05895 2.09492 2.11477 2.12542 2.21245 2.23894 2.25295 2.25607 2.27852 2.30130 2.33728 2.35791 2.38099 2.39784 2.43770 2.49283 2.49811 2.51168 2.52307 2.55128 2.58120 2.59061 2.60049 2.62150 2.64031 2.64324 2.67262 2.70896 2.75876 2.78499 2.83393 2.85813 2.86203 2.86229 2.89482 2.96074 2.99317 3.03673 3.04171 3.11592 3.12560 3.16549 3.20678 3.37511 3.44839 3.51648 4.17799 4.33715 4.45203 4.47939 4.56383 4.59123 4.63674 4.68910 4.71587 4.73665 4.75413 4.85293 4.85490 5.02428

13.42599 -0.4193 -1.4718 1.6321 2.2374 |XX|YY|ZZ|XY|XZ|YZ| -114.2152 -104.3724 -97.2141 3.7369 -5.0557 1.9352

|XX|YY|ZZ|XY|XZ|YZ| -8.9479 0.8948 8.0531 3.7369 -5.0557 1.9352

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -24.1945 5.7780 -17.5899 -2.4213 -5.4308 33.6822 6.0114 -3.4464 0.5827 7.1156

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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 6 6 7 6 7 1 7 16 6 6 6 6 17 17 6 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 1.00783 14.00307 31.97207 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1553.29660 8630.69988 8761.74123 0.99992 0.01296 0.00095 -0.01300 0.99869 0.04944 -0.00031 -0.04945 0.99878 1 0.05576 0.01004 0.00989 1.16188 0.20911 0.20598 18.74 41.71 82.48 117.63 162.78 183.07 246.94 274.78 306.06 351.97 401.19 428.20 480.52 518.50 563.61 587.07 648.72 692.63 734.95 761.25 784.49 817.60 1089.63 1100.03 1153.40 1176.96 1186.56 1243.46 1402.30 1429.62 1473.47 1554.50 1581.58 1612.67 1633.75 1697.82 1699.17 1713.91 1763.34 1768.06 1797.31 1879.56 1966.48 2017.49 2063.64 2140.97 2161.23 2233.81 2269.61 2307.23 2334.31 2336.68 2343.77 2353.48 2364.38 2367.58 2425.40 2557.03 4636.51 4640.13 4720.25 4730.67 4739.45 4770.99 4776.38 4783.68 4834.13 4907.53 5648.17 0.203615 0.217799 0.218743 0.159250 -1788.915064 -1788.900880 -1788.899936 -1788.959428 1.995371D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE Cc1nc([nH]n1)SC[C@]2(CC2(Cl)Cl)C C06383543 RHF 6-31G(d) (6D,10F) C1 251.005075 |X|Y|Z| 23.163508 21.956944 65.021366

32.097961 10 6 7 16 6 3 1

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