Version2.4 2021-07-01T08:12:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C1CCC(C1)c2c([nH]c(=S)nn2)[O-] C39112581 RHF 6-31G(d) (6D,7F) C1CCC(C1)c2c([nH]c(=S)nn2)[O-] C01[X(C8H10N3O1S1)] 63 C1 219 S=c1nnc(c([nH]1)[O-])C1CCCC1 S=c1nnc(c([nH]1)[O-])C1CCCC1 [O-]C1=C(N=NC(=S)N1)C2CCCC2 InChIKey=KJDIICUPWKWNQE-UHFFFAOYSA-M InChI=1S/C8H11N3OS/c12-7-6(5-3-1-2-4-5)10-11-8(13)9-7/h5H,1-4H2,(H2,9,11,12,13)/p-1 InChI=1/C8H11N3OS/c12-7-6(5-3-1-2-4-5)10-11-8(13)9-7/h5H,1-4H2,(H2,9,11,12,13)/p-1/fC8H10N3OS/h9H/q-1 C1CCC(C1)c2c([nH]c(=S)nn2)[O-] C01[X(C8H10N3O1S1)] 63 C01 219 S=c1nnc(c([nH]1)[O-])C1CCCC1 O=C1N[C](S)[N][N]=C1C1CCCC1 S[C]1[N]N=C(C2CCCC2)C(=O)N1 InChIKey=KJDIICUPWKWNQE-UHFFFAOYSA-N InChI=1S/C8H11N3OS/c12-7-6(5-3-1-2-4-5)10-11-8(13)9-7/h5H,1-4H2,(H2,9,11,12,13) InChI=1/C8H11N3OS/c12-7-6(5-3-1-2-4-5)10-11-8(13)9-7/h5H,1-4H2,(H2,9,11,12,13)/f/h9,13H 865.9710056397 -944.5239169 1-A 3420.2025 52 167 219 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.71259 -20.40468 -15.48296 -15.47662 -15.41917 -11.22859 -11.19642 -11.13551 -11.12635 -11.12542 -11.11931 -11.11402 -11.11087 -8.72252 -6.40631 -6.40306 -6.40258 -1.27592 -1.20979 -1.11536 -1.03225 -0.98530 -0.87653 -0.86548 -0.80064 -0.78603 -0.69021 -0.68276 -0.67242 -0.61305 -0.59380 -0.55607 -0.53446 -0.50591 -0.50199 -0.47849 -0.47592 -0.41786 -0.39276 -0.38320 -0.37739 -0.37713 -0.37577 -0.36335 -0.36170 -0.34769 -0.32125 -0.28085 -0.24949 -0.22434 -0.15719 -0.13725 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.24452 0.30644 0.31810 0.34025 0.37164 0.38304 0.39234 0.41560 0.42616 0.42974 0.43634 0.44545 0.44860 0.46560 0.48823 0.50030 0.52948 0.53072 0.57150 0.57643 0.58807 0.60675 0.62574 0.64230 0.66847 0.69697 0.73869 0.74180 0.76258 0.81795 0.82712 0.84850 0.86262 0.86652 0.87937 0.90667 0.90984 0.92478 0.94305 0.96633 0.98512 1.01038 1.02416 1.03888 1.04718 1.05162 1.06617 1.08428 1.09770 1.10482 1.13656 1.14990 1.16015 1.17871 1.18151 1.19500 1.20750 1.22058 1.23771 1.24265 1.24634 1.26001 1.27152 1.27524 1.28424 1.29111 1.30300 1.30539 1.31547 1.32937 1.34059 1.35768 1.37178 1.38927 1.39599 1.43129 1.44685 1.48802 1.50290 1.53033 1.54181 1.57845 1.60994 1.62602 1.63318 1.65858 1.69525 1.75007 1.78796 1.80299 1.82865 1.88233 1.90791 1.94104 1.95397 1.98608 1.98963 2.01860 2.06858 2.11544 2.12327 2.15422 2.17762 2.20773 2.22425 2.23182 2.24950 2.25835 2.28865 2.31880 2.34005 2.38563 2.40517 2.42032 2.42601 2.44527 2.48529 2.51409 2.52352 2.53497 2.55271 2.57675 2.59662 2.64496 2.66213 2.69865 2.70917 2.72311 2.78393 2.79413 2.82242 2.83059 2.85124 2.87634 2.92866 2.96994 2.98593 3.02732 3.05703 3.08158 3.11221 3.12237 3.14256 3.17057 3.18621 3.24472 3.29281 3.33870 3.40321 3.41742 3.51145 3.54875 3.75758 3.99722 4.37766 4.53773 4.57605 4.62313 4.69820 4.77906 4.83439 4.86323 4.96094 5.00431 5.16145 5.21704 5.35839

10.38841 11.3476 2.1295 0.4349 11.5538 |XX|YY|ZZ|XY|XZ|YZ| -141.8183 -104.9104 -87.7834 -12.4734 -3.5294 -2.4465

|XX|YY|ZZ|XY|XZ|YZ| -30.3143 6.5936 23.7206 -12.4734 -3.5294 -2.4465

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 204.4116 2.3322 4.7879 13.8479 44.2168 15.2658 11.1619 2.6793 -3.9537 3.5866

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196.05446 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 36.7444 51.3242 63.8008 111.9998 166.5094 175.7241 250.1080 293.9955 304.1945 421.5906 479.6065 518.2505 538.7713 621.7208 637.5743 673.2792 744.3251 763.1072 810.0246 820.7599 884.5238 895.3874 915.6544 947.4893 979.2446 1024.2101 1058.0838 1060.4300 1110.5476 1132.9316 1180.7465 1194.2771 1246.5679 1283.4520 1308.7051 1322.2416 1364.2322 1374.4880 1393.4499 1424.1091 1447.1539 1471.7331 1475.9896 1482.3835 1542.7419 1596.0964 1631.2152 1645.5733 1647.1829 1672.7502 1686.9740 1771.3198 1917.9754 3186.4012 3192.6682 3202.1823 3212.3260 3219.8228 3235.9332 3245.4892 3279.2546 3285.3060 3864.3664 2.0653 2.2407 7.0968 4.2921 5.0249 6.3403 3.8846 5.5032 10.3809 5.6064 6.7314 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2.1543 0.5191 1.6715 5.6467 1.8874 6.9864 1.1220 185.1068 343.0823 57.2157 1.1831 2.3276 14.7273 70.8096 4.2418 33.2695 8.0641 7.5541 3.0612 29.8858 13.2587 0.9686 3.3949 1.2805 15.9182 776.2252 17.8636 727.3880 8.0923 37.2515 47.0632 112.7826 15.4932 51.7053 79.2679 38.9726 60.1159 65.5112 0.4304 0.3991 2.7613 0.6288 0.2491 0.2141 0.9040 1.8830 8.0890 0.2170 1.6069 3.2266 0.9263 5.4419 2.8053 2.2952 3.3412 2.0575 1.2817 1.6173 2.4417 1.7802 3.8621 22.4115 4.4652 1.5992 5.1203 3.5368 5.0939 8.1195 25.2695 5.2870 143.1365 163.6806 13.9914 2.3341 10.9266 20.1879 39.7652 9.0217 19.9950 1.9966 3.0749 17.1300 7.1317 1.2771 25.9399 7.1560 8.6581 11.3933 154.0970 215.0969 24.8694 86.9217 45.9789 14.7217 143.7855 60.5022 113.8436 156.6837 48.1107 55.1744 41.0837 0.7495 0.7246 0.7392 0.7221 0.3390 0.3784 0.7221 0.1877 0.4733 0.6616 0.5770 0.3160 0.7498 0.3582 0.6489 0.7454 0.4731 0.5325 0.0805 0.7381 0.0504 0.7096 0.3678 0.0908 0.1369 0.7153 0.3434 0.5183 0.5171 0.7404 0.4353 0.7479 0.2815 0.2619 0.7223 0.7169 0.7222 0.4211 0.1794 0.5687 0.4375 0.1805 0.2494 0.5599 0.2167 0.2997 0.7500 0.6414 0.6244 0.5825 0.3486 0.3201 0.2597 0.3354 0.7445 0.6936 0.0999 0.6616 0.1105 0.4151 0.5843 0.4064 0.3976 0.8568 0.8403 0.8500 0.8386 0.5063 0.5491 0.8386 0.3161 0.6425 0.7964 0.7318 0.4803 0.8570 0.5274 0.7871 0.8541 0.6423 0.6950 0.1490 0.8493 0.0960 0.8301 0.5378 0.1664 0.2409 0.8340 0.5112 0.6827 0.6817 0.8508 0.6065 0.8557 0.4393 0.4151 0.8388 0.8351 0.8387 0.5926 0.3042 0.7250 0.6087 0.3059 0.3993 0.7178 0.3562 0.4612 0.8571 0.7815 0.7688 0.7362 0.5170 0.4849 0.4123 0.5023 0.8535 0.8191 0.1817 0.7964 0.1991 0.5867 0.7376 0.5779 0.5689

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 6 6 6 6 6 6 6 7 1 6 16 7 7 8 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 1.00783 12.00000 31.97207 14.00307 14.00307 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

917.56798 5065.27098 5699.77520 0.99995 -0.00923 -0.00293 0.00916 0.99971 -0.02230 0.00314 0.02228 0.99975 1 0.09440 0.01710 0.01520 1.96687 0.35630 0.31663 52.87 73.84 91.80 161.14 239.57 252.83 359.85 422.99 437.67 606.57 690.05 745.65 775.17 894.52 917.33 968.70 1070.92 1097.94 1165.44 1180.89 1272.63 1288.26 1317.42 1363.23 1408.91 1473.61 1522.35 1525.72 1597.83 1630.04 1698.83 1718.30 1793.53 1846.60 1882.93 1902.41 1962.83 1977.58 2004.86 2048.98 2082.13 2117.50 2123.62 2132.82 2219.66 2296.43 2346.95 2367.61 2369.93 2406.71 2427.18 2548.53 2759.54 4584.52 4593.54 4607.23 4621.82 4632.61 4655.79 4669.54 4718.12 4726.82 5559.96 0.194777 0.205594 0.206538 0.155823 -944.329140 -944.318323 -944.317379 -944.368094 1.700989D-04 MUNgauss RevisionA2.1 retrievium 01-Jul-2021 DUDE C1CCC(C1)c2c([nH]c(=S)nn2)[O-] C39112581 RHF 6-31G(d) (6D,10F) C1 196.054459 |X|Y|Z| 52.581867 22.309564 12.547357

24.507167 11 6 7 8 3

|36.858105| |12.261754|36.858105| |7.718728|12.368093|36.858105| |7.839937|7.864714|12.445470|36.858105| |12.369364|7.726473|7.971016|12.377564|36.858105| |4.992093|4.990371|7.405416|12.633110|7.430077|36.858105| |4.085133|3.834615|4.880928|7.475878|5.833942|13.009308|36.858105| |3.230088|3.113560|3.890587|5.118301|4.276343|8.165961|14.056239|53.358707| |2.870261|2.733447|3.276889|4.186156|3.681550|5.850388|9.413582|26.008444|0.500000| |2.961621|2.962515|3.776139|4.527676|3.774858|7.055947|7.843911|18.783720|0.259906|36.858105| |2.344379|2.340344|2.828803|3.214750|2.840402|4.312003|4.827575|9.820567|0.197799|11.072300|388.023441| |3.247375|3.374301|4.546216|5.143802|4.111391|8.199558|6.811342|11.194136|0.165628|14.585163|50.424943|53.358707| |4.166507|4.431515|6.673686|7.854673|5.527599|14.928468|7.980403|9.873906|0.146090|8.335846|34.570260|19.204891|53.358707| |4.114498|3.681788|4.331429|6.573008|5.729824|7.997347|15.731326|11.501639|0.213207|5.391569|27.739500|6.470321|7.390627|73.516695| |17.537559|8.727351|5.946554|6.428759|8.774481|4.343727|3.806275|4.102297|0.075988|2.710745|15.541762|3.932837|4.881851|7.178524|0.500000| |17.543678|8.636746|5.895318|5.705186|8.699704|4.148006|3.494802|3.918679|0.071964|2.690697|15.512288|4.007970|4.965139|6.216903|0.303822|0.500000| |8.637353|17.542923|8.701101|5.710298|5.883146|4.139709|3.254241|3.745004|0.067707|2.688285|15.460401|4.201004|5.330726|5.502808|0.181656|0.223060|0.500000| |8.734577|17.532277|8.766561|6.464484|5.968355|4.348932|3.518106|3.918413|0.071296|2.714364|15.519201|4.119208|5.232870|6.174176|0.229617|0.181349|0.303869|0.500000| |6.398146|8.754142|17.586000|8.877497|6.932916|6.971981|4.564263|5.221705|0.089173|3.917848|20.896634|6.760444|10.016354|6.955219|0.135315|0.152948|0.221369|0.174945|0.500000| |5.624901|8.649684|17.561582|8.691360|5.658901|6.439099|4.489988|5.048723|0.087498|3.666516|19.844233|6.016243|8.421048|7.082339|0.133994|0.125893|0.192109|0.220783|0.303654|0.500000| |6.961130|6.963486|8.871212|17.500359|8.928282|9.027787|7.076636|6.538583|0.113448|4.081395|21.353093|5.957695|8.164829|12.613607|0.184196|0.139795|0.139739|0.184847|0.174537|0.215152|0.500000| |8.641003|5.636228|5.667949|8.680939|17.595021|6.485080|6.077487|5.952867|0.107953|3.668906|20.002763|5.138161|6.470237|11.912555|0.221022|0.191312|0.125780|0.134691|0.139711|0.124720|0.217853|0.500000| |8.772643|6.403963|6.948330|8.855714|17.519165|6.999196|5.424420|5.789738|0.101089|3.917532|21.004336|5.942360|7.878247|8.895751|0.175250|0.222294|0.152581|0.135593|0.198985|0.139783|0.175106|0.301825|0.500000| 943.700079 -3973.476626 1317.887894 -98.606337 -1810.494990 865.971068 -944.523922 2.000873 4037FFFFFFFFFFFF 41F6789E901FFFFF 418BECE2DFD83BA5 40EA0B5FFFFFFFFC C008000000000002 41B8CDE26B000000