Version2.4 2021-04-28T19:07:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 20-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@H]1N=NC(=S)[C@H]2N1[C@@H]3C=C(S[C@@H]3C2)CC C65335849 RHF 6-31G(d) (6D,7F) CC[C@H]1N=NC(=S)[C@H]2N1[C@@H]3C=C(S[C@@H]3C2)CC C01[X(C12H17N3S2)] 96 C1 297 CCC1=C[C@@H]2[C@H](S1)C[C@@H]1N2[C@@H](CC)N=NC1=S CCC1=C[C@@H]2[C@H](S1)C[C@@H]1N2[C@@H](CC)N=NC1=S CC[C@H]1N=NC(=S)[C@@H]2C[C@H]3SC(=C[C@H]3N12)CC InChIKey=DLQNOJUHQQCKNK-YTWAJWBKSA-N InChI=1S/C12H17N3S2/c1-3-7-5-8-10(17-7)6-9-12(16)14-13-11(4-2)15(8)9/h5,8-11H,3-4,6H2,1-2H3/t8-,9+,10-,11+/m1/s1 InChI=1/C12H17N3S2/c1-3-7-5-8-10(17-7)6-9-12(16)14-13-11(4-2)15(8)9/h5,8-11H,3-4,6H2,1-2H3/t8-,9+,10-,11+/m1/s1 CC[C@H]1N=NC(=S)[C@H]2N1[C@@H]3C=C(S[C@@H]3C2)CC C01[X(C12H17N3S2)] 96 C01 297 CCC1=C[C@@H]2[C@H](S1)C[C@@H]1N2[C@@H](CC)N=NC1=S CCC1=C[C@@H]2[C@H](S1)C[C@@H]1[N@@]2[C@@H](CC)N=NC1=S CC[C@H]1N=NC(=S)[C@@H]2C[C@H]3SC(=C[C@H]3N12)CC InChIKey=DLQNOJUHQQCKNK-YTWAJWBKSA-N 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1399.7567 1406.0814 1441.2556 1451.0780 1467.3659 1473.2202 1491.6479 1494.6420 1496.7374 1522.5792 1525.2077 1564.7639 1570.0563 1587.4470 1629.3292 1634.1832 1637.2448 1640.8394 1643.4189 1650.0289 1651.3120 1868.2996 1877.9399 3155.7643 3208.0262 3208.2615 3210.6938 3213.1926 3217.8383 3245.5818 3248.0997 3252.5277 3263.9940 3273.4249 3277.0079 3288.5512 3297.4619 3303.3352 3320.1684 3362.5788 6.5023 3.5299 4.1167 3.3303 2.2974 4.1391 4.3401 2.9873 1.4719 3.4026 2.0252 1.7003 2.6556 3.3565 4.0059 4.6943 3.8551 4.0847 5.5763 5.0368 4.1130 5.4322 5.2459 3.9933 3.8957 5.1877 5.5722 5.0085 3.6273 1.6763 1.5846 1.8738 2.7058 1.8586 2.6521 2.2453 2.4755 2.2538 2.3198 2.7857 2.2083 2.5946 2.6101 2.2888 2.2467 1.5711 1.7969 2.1177 3.6200 2.1497 1.3289 2.1939 2.1648 1.7078 1.5938 1.4378 1.3631 1.6742 1.3010 1.2826 1.3603 1.6131 1.4432 1.5271 1.4749 1.6946 1.8009 1.2402 1.2486 1.7127 1.0688 1.0668 1.1028 1.0404 1.0451 1.0728 1.0765 7.8308 11.9243 1.0820 1.0399 1.0580 1.0857 1.0416 1.0695 1.0680 1.1024 1.0869 1.0964 1.1020 1.1036 1.1038 1.1017 1.0881 1.1019 1.0933 0.0011 0.0046 0.0063 0.0070 0.0106 0.0198 0.0422 0.0546 0.0380 0.0949 0.0607 0.0696 0.1425 0.2029 0.2519 0.3844 0.3604 0.4446 0.6656 0.7334 0.7483 1.1557 1.1823 0.9835 1.0105 1.4738 1.6722 1.5722 1.3696 0.6619 0.6686 0.8378 1.3670 0.9732 1.4405 1.2738 1.4745 1.3762 1.4314 1.9071 1.5397 1.8750 1.9364 1.8072 1.8067 1.3339 1.5762 1.8702 3.2602 1.9907 1.3313 2.3190 2.3522 1.9130 1.7931 1.6562 1.5736 1.9502 1.5923 1.5911 1.7257 2.0627 1.8919 2.0100 1.9467 2.3146 2.4682 1.7891 1.8135 2.5429 1.6717 1.6785 1.7417 1.6503 1.6631 1.7209 1.7295 16.1045 24.7768 6.3489 6.3054 6.4160 6.5944 6.3360 6.5247 6.6284 6.8525 6.7746 6.8820 6.9574 6.9827 7.0331 7.0581 6.9955 7.1566 7.2832 0.5496 0.1726 0.4975 0.2462 0.8985 1.8904 1.2294 1.3193 0.1293 0.4770 1.7756 0.3904 0.8266 1.2936 1.4467 2.6995 0.3857 10.7072 2.5081 1.8045 5.5658 6.7567 6.8190 1.1145 8.4848 3.9085 2.6001 1.4989 0.7891 1.2186 3.2391 7.6148 9.8269 1.7420 2.4765 27.3322 3.0997 9.6628 2.7731 5.0340 5.4969 4.5108 16.3808 6.1066 1.4598 4.7333 16.6194 9.7819 27.0174 18.2622 20.8107 35.9772 87.1739 126.8392 80.9420 49.8770 6.8068 12.9506 3.9748 9.9012 8.4343 4.6077 54.1003 14.0447 1.6661 30.4567 32.0304 2.5491 1.4286 24.7353 2.7223 1.0238 2.1175 6.4694 2.0752 4.1575 6.0007 20.4795 16.4406 13.5731 36.3967 28.5286 45.7855 33.0063 7.5581 16.8171 9.2496 27.8087 22.9197 42.9025 48.8934 41.2190 45.0987 22.4267 6.6946 12.4116 2.8175 0.8640 1.8056 1.1616 0.6090 1.2952 0.7670 2.4797 1.0785 1.6667 0.8464 0.5409 1.4925 0.8752 1.8045 0.6295 1.6254 5.1792 10.8111 3.5711 4.5392 4.8730 1.7811 4.2259 3.6948 2.7116 3.9617 10.4011 6.6662 3.1924 1.4051 0.4754 4.3606 4.9122 1.7931 6.4556 1.8622 7.5289 11.0325 10.9145 5.2727 8.5122 9.7618 12.7127 6.0334 7.8686 6.4053 4.3785 48.1309 10.0309 7.5208 14.9772 12.2260 26.3554 12.5036 17.4602 3.5505 6.3834 4.1926 0.8473 12.2759 6.4655 12.3075 6.7287 12.3077 19.9662 4.5131 2.1045 2.1168 3.2885 24.8289 18.5496 11.5868 22.0082 17.4578 3.7595 5.1037 49.1182 147.4254 32.9820 76.0462 35.7588 69.7131 196.3416 78.7661 58.5946 81.0157 78.2550 109.8373 88.7239 113.4066 26.1908 26.7040 113.9582 37.9044 79.0559 0.7442 0.7381 0.6772 0.6178 0.7413 0.7440 0.7078 0.5087 0.5542 0.1879 0.6108 0.3566 0.7302 0.7500 0.0775 0.6566 0.5883 0.2246 0.4572 0.6471 0.3918 0.2066 0.4718 0.5372 0.2560 0.0614 0.7421 0.1960 0.1388 0.0105 0.3887 0.7375 0.7500 0.2803 0.5421 0.3190 0.3378 0.7142 0.2965 0.4265 0.3987 0.2980 0.4701 0.2586 0.7020 0.1939 0.4918 0.6637 0.4774 0.3089 0.2709 0.2561 0.2970 0.6525 0.2848 0.1799 0.6487 0.4608 0.6593 0.7260 0.7358 0.6928 0.7476 0.5558 0.4809 0.3411 0.3406 0.5070 0.7209 0.7106 0.7294 0.6340 0.7493 0.7490 0.7493 0.6510 0.6754 0.2560 0.3328 0.2205 0.0393 0.3833 0.3537 0.0344 0.1412 0.2597 0.6856 0.3948 0.3859 0.5455 0.6302 0.7383 0.6682 0.2344 0.6930 0.2605 0.8534 0.8493 0.8075 0.7638 0.8514 0.8532 0.8289 0.6743 0.7132 0.3163 0.7584 0.5257 0.8440 0.8571 0.1439 0.7927 0.7408 0.3669 0.6275 0.7858 0.5630 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MUNgauss RevisionA2.1 retrievium 28-Apr-2021 DUDE CC[C@H]1N=NC(=S)[C@H]2N1[C@@H]3C=C(S[C@@H]3C2)CC C65335849 RHF 6-31G(d) (6D,10F) C1 267.086391 |X|Y|Z| 59.003900 37.896577 20.180339 35.601617 12 6 7 16 8 3 1 |36.858105| |12.453716|36.858105| |7.415158|12.353791|36.858105| |6.967948|8.854461|17.583745|0.500000| |6.396181|7.808701|12.941949|0.260096|53.358707| |4.862162|5.942805|8.089986|0.169814|21.256680|53.358707| |4.167782|5.516595|6.931700|0.142895|11.149606|17.964781|36.858105| |3.272465|3.972936|4.411195|0.099960|6.965179|9.961896|11.858419|388.023441| |4.176458|6.064298|7.819897|0.158753|9.100018|10.183785|12.631040|49.324241|36.858105| |4.205354|6.231610|6.575418|0.136942|7.462417|8.062977|9.027767|45.318655|17.457354|0.500000| |4.921936|7.514719|13.377951|0.258897|11.005731|9.692154|7.975055|34.510819|13.299873|0.249174|53.358707| |3.988305|5.509253|7.435657|0.194817|6.990434|6.330776|5.176787|26.612898|7.961007|0.185054|17.842810|36.858105| |3.717442|4.746430|6.577500|0.198684|6.604378|5.835160|4.441147|23.545172|5.926300|0.137301|12.522490|17.539323|0.500000| |4.016383|5.459497|5.928375|0.160645|5.621800|5.041169|4.048289|22.342193|5.711985|0.158946|10.259475|12.610670|0.247271|36.858105| |3.331063|4.340663|4.430400|0.116389|4.600837|4.332595|3.613399|21.145232|5.020875|0.150226|7.551185|7.872689|0.167262|14.436610|36.858105| |2.827359|3.625428|3.904303|0.099491|4.365166|4.358814|3.865069|23.508791|5.507825|0.161787|7.130289|6.940656|0.149578|7.311666|10.721783|388.023441| |3.147869|4.133018|5.083424|0.128363|5.623063|5.631812|5.062710|28.121039|7.953973|0.187953|11.031972|12.206771|0.240801|7.673153|7.279482|73.866095|36.858105| |2.764837|3.455450|4.242380|0.112810|4.923385|4.930466|4.221413|24.580565|5.773587|0.137487|8.277938|8.671649|0.225301|6.043573|5.812012|56.640355|17.652152|0.500000| |3.187438|4.199402|5.235791|0.123115|6.383454|7.060627|7.397142|40.159073|12.439304|0.245209|11.288718|7.706620|0.168021|5.311823|5.046311|48.064774|12.390496|0.243179|36.858105| |2.977665|3.646569|3.481860|0.093214|3.779660|3.568287|2.904797|17.793785|3.719138|0.113885|5.394598|4.918832|0.116683|7.528019|12.656792|47.822205|4.667422|0.113265|3.672611|36.858105| |2.443500|2.866749|2.831509|0.077670|3.192620|3.041845|2.446249|15.353869|3.024272|0.089199|4.359502|3.983171|0.101017|5.343557|7.493801|39.738048|3.986638|0.104271|3.139444|12.427541|36.858105| |17.590570|8.749619|6.660266|0.170923|9.612619|7.327919|4.298404|24.401201|3.991129|0.109091|6.143748|3.571778|0.093865|3.435825|2.912736|18.357241|2.920522|0.072140|3.059556|2.598949|2.180173|0.500000| |17.537452|8.773222|6.762763|0.208129|7.728693|5.802784|3.645706|20.518214|3.738333|0.101925|6.267195|3.939842|0.106360|4.008091|3.254863|19.307286|3.042290|0.075674|2.982746|2.926144|2.442168|0.301875|0.500000| |17.561017|8.818903|5.439915|0.141965|6.539299|5.420076|3.599873|21.147278|3.639988|0.105932|5.541192|3.465141|0.089036|3.646556|3.149863|18.903870|2.833990|0.069424|2.854390|2.930653|2.400751|0.301554|0.301886|0.500000| |8.839103|17.534309|8.824667|0.173955|9.681523|8.505584|6.284539|32.876110|6.569603|0.206099|9.181889|4.899199|0.114501|4.795622|4.114411|25.797586|4.020409|0.092383|4.337399|3.504906|2.753903|0.210616|0.172784|0.212273|0.500000| |8.844270|17.580853|8.913113|0.210038|7.704584|6.306251|4.622502|24.801664|5.561162|0.166798|9.483987|5.936868|0.138205|6.825823|5.277013|28.554998|4.327849|0.099549|4.104497|4.461910|3.344782|0.172756|0.209932|0.214241|0.304245|0.500000| |4.445502|5.779194|5.864690|0.171207|5.500219|4.751434|3.621623|20.211518|4.714098|0.131668|8.580840|8.441344|0.204960|17.701409|9.073266|37.231098|5.445339|0.128977|4.211754|6.768758|4.951512|0.101926|0.128463|0.112500|0.132641|0.214728|0.500000| |2.984735|3.766758|4.871979|0.118861|6.406559|7.278063|7.092673|39.674278|8.866915|0.174693|9.679257|6.453735|0.160107|4.431030|4.093362|36.469363|8.835248|0.224799|17.574024|3.114742|2.755892|0.081384|0.078693|0.073591|0.106046|0.099732|0.102387|0.500000| |2.835317|3.630696|4.192734|0.100004|5.286542|5.958806|6.251021|40.354928|8.685219|0.218613|7.960010|5.617650|0.127773|4.457595|4.581154|47.347672|8.642669|0.192054|17.638093|3.511016|3.047303|0.076047|0.073201|0.072293|0.107524|0.099566|0.100465|0.301020|0.500000| |2.876222|3.515436|3.264476|0.085207|3.629097|3.489874|2.888773|18.134873|3.651394|0.116425|5.015023|4.282698|0.100550|5.891800|8.972016|45.072616|4.261707|0.102317|3.567823|17.529466|8.841976|0.070356|0.076764|0.080008|0.097580|0.117436|0.147230|0.083267|0.098100|0.500000| |3.228438|3.869770|3.557166|0.097077|3.816624|3.526654|2.791917|16.968775|3.482177|0.105807|5.224699|4.605119|0.112299|7.203708|9.022077|36.259680|4.052704|0.099287|3.297972|17.557723|8.839190|0.076643|0.089357|0.089520|0.100655|0.136449|0.212334|0.079300|0.086208|0.303435|0.500000| |2.425261|2.811576|2.839709|0.079843|3.193566|3.009305|2.379429|14.782257|2.920760|0.083738|4.347377|4.076179|0.107841|5.424045|6.803179|35.867855|3.950075|0.106737|3.048911|8.779494|17.561709|0.060137|0.068571|0.065483|0.073507|0.090591|0.144178|0.075849|0.080478|0.172991|0.210545|0.500000| |2.260250|2.659676|2.675237|0.072595|3.072557|2.978219|2.431486|15.497572|3.007479|0.088428|4.207090|3.826363|0.096798|4.764649|6.729082|43.984597|4.117859|0.109848|3.244280|8.742680|17.576048|0.056841|0.062230|0.061373|0.072119|0.084097|0.117265|0.078979|0.089550|0.210601|0.172674|0.301618|0.500000| |2.278412|2.608446|2.522516|0.069322|2.891451|2.758238|2.196637|13.999688|2.643244|0.078440|3.772792|3.299886|0.084795|4.268787|5.489081|30.896570|3.270594|0.085972|2.697343|8.812645|17.558410|0.056614|0.063284|0.063169|0.070049|0.084042|0.115240|0.066619|0.073502|0.212983|0.213861|0.301111|0.301651|0.500000| 1421.692915 -6363.402542 2153.568383 -138.435369 -2926.576614 1503.997650 -1422.578964 2.000623 40677FFFFFFFFFFC 4283833D099E6FFF 421196C008ABA976 40F4F6A000000000 C024000000000000 41F85C4E8B2FFFFD