Version2.4
2021-04-27T06:51:39Z
10.1021/jm300687e
Gaussian16
RevisionB.01
RPOIRIER
12-Sep-2018
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCn1c(=O)c2c([nH]c1=S)C[C@H](S2)C C26420959
RHF
6-31G(d)
(6D,7F)
CCn1c(=O)c2c([nH]c1=S)C[C@H](S2)C
C01[X(C9H12N2O1S2)]
72
C1
242
CCn1c(=S)[nH]c2c(c1=O)S[C@@H](C2)C
CCn1c(=S)[nH]c2c(c1=O)S[C@@H](C2)C
CCN1C(=S)NC2=C(S[C@H](C)C2)C1=O
InChIKey=JPYCWPSSUPBOCJ-RXMQYKEDSA-N
InChI=1S/C9H12N2OS2/c1-3-11-8(12)7-6(10-9(11)13)4-5(2)14-7/h5H,3-4H2,1-2H3,(H,10,13)/t5-/m1/s1
InChI=1/C9H12N2OS2/c1-3-11-8(12)7-6(10-9(11)13)4-5(2)14-7/h5H,3-4H2,1-2H3,(H,10,13)/t5-/m1/s1/f/h10H
CCn1c(=O)c2c([nH]c1=S)C[C@H](S2)C
C01[X(C9H12N2O1S2)]
72
C01
242
CCn1c(=S)[nH]c2c(c1=O)S[C@@H](C2)C
CC[N]1[C](S)NC2=C(C1=O)S[C@@H](C2)C
CCN1[C](S)NC2=C(S[C@H](C)C2)C1=O
InChIKey=WVPGVVUEWHAOOG-RXMQYKEDSA-N
InChI=1S/C9H13N2OS2/c1-3-11-8(12)7-6(10-9(11)13)4-5(2)14-7/h5,10,13H,3-4H2,1-2H3/t5-/m1/s1
InChI=1/C9H13N2OS2/c1-3-11-8(12)7-6(10-9(11)13)4-5(2)14-7/h5,10,13H,3-4H2,1-2H3/t5-/m1/s1
1132.7442168512
-1326.6163254
1-A
3879.6084
60
182
242
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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10.84936
-4.5935 -2.9058 0.2139
5.4396
|XX|YY|ZZ|XY|XZ|YZ|
-95.9612 -107.4863 -98.9855 17.8528 0.0474 -0.0988
|XX|YY|ZZ|XY|XZ|YZ|
4.8498 -6.6753 1.8255 17.8528 0.0474 -0.0988
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-58.9265 -20.6168 -0.8119 -21.0828 27.4009 -4.2865 -1.7957 3.6107 4.3038 -1.7900
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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 64 65 66 67 68 69 70 71 72
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
54.1279 81.0588 90.3430 104.4234 170.4338 185.5973 219.6771 235.9715 264.8958 296.7318 305.9499 317.5026 377.3137 401.3077 445.0598 450.6624 481.1315 550.4326 608.5603 659.0523 673.7388 682.8437 686.1251 707.1370 735.7475 842.3760 861.1145 889.8987 981.9102 1013.5407 1028.6367 1065.8997 1110.6770 1152.6488 1204.1366 1210.5763 1232.5421 1240.7977 1267.4095 1306.3141 1318.1934 1378.8699 1391.0860 1427.1660 1486.4858 1493.9754 1521.5254 1530.8463 1567.9375 1570.0397 1585.9411 1622.5135 1636.6676 1637.1877 1642.3971 1643.5559 1653.3504 1716.7514 1861.6816 1970.4100 3202.1950 3210.7303 3218.9598 3242.3887 3261.3191 3274.8443 3282.5583 3292.6593 3300.9813 3323.8573 3379.1130 3868.9433
3.6421 5.1423 3.8895 4.5399 4.3858 4.0036 3.2934 1.0939 1.0961 8.1239 5.8241 4.7387 5.4655 5.7139 3.4839 2.9464 3.3905 5.9629 4.4881 4.9546 1.2814 4.8633 3.6942 5.0652 10.9484 1.5830 9.3709 2.2968 1.8884 1.5843 3.8099 3.3818 1.9124 3.3895 2.0578 1.9236 1.7738 3.2586 2.4720 2.0212 2.4012 2.0626 1.8520 1.2509 1.9134 1.3319 1.6207 1.5605 1.4003 1.2746 2.3413 1.1074 1.0470 1.0424 1.0454 1.0735 1.1280 2.5004 8.2083 12.2244 1.0626 1.0394 1.0370 1.0907 1.0981 1.1014 1.0999 1.1037 1.1052 1.0626 1.1088 1.0800
0.0063 0.0199 0.0187 0.0292 0.0751 0.0813 0.0936 0.0359 0.0453 0.4214 0.3212 0.2815 0.4584 0.5422 0.4066 0.3526 0.4624 1.0644 0.9793 1.2679 0.3427 1.3361 1.0246 1.4923 3.4919 0.6618 4.0940 1.0717 1.0727 0.9589 2.3751 2.2637 1.3900 2.6532 1.7580 1.6609 1.5877 2.9559 2.3396 2.0321 2.4583 2.3106 2.1115 1.5012 2.4911 1.7515 2.2106 2.1547 2.0283 1.8512 3.4696 1.7176 1.6524 1.6462 1.6615 1.7085 1.8167 4.3419 16.7615 27.9635 6.4199 6.3128 6.3311 6.7556 6.8812 6.9595 6.9826 7.0501 7.0955 6.9165 7.4596 9.5245
0.8551 7.5393 0.6303 0.4707 0.6046 0.1049 0.3553 0.2405 0.1449 0.2132 9.4001 2.4811 8.2228 13.8354 4.2023 0.6051 0.6250 13.4116 0.8415 18.7721 81.1240 19.6931 16.2067 16.1812 10.3196 0.1181 33.6222 40.0348 0.4783 0.5712 5.8603 2.5087 1.3461 26.0477 3.7795 8.5045 40.9166 112.8791 106.7027 10.5990 37.7625 198.8293 32.7695 20.2365 81.0634 68.1545 78.0367 0.6449 52.9132 2.8816 76.7932 7.2861 6.7939 13.1121 6.7701 13.0221 39.1985 786.3770 135.8128 542.5542 12.5768 37.8714 24.7471 2.9260 14.8072 28.7478 23.7218 32.5089 14.2060 18.5155 2.3485 117.5790
0.0953 0.7617 0.2527 0.4163 0.5503 0.8863 0.6214 0.3436 0.0235 0.2901 2.0642 1.6453 5.9016 2.8835 0.5561 1.4587 2.0149 1.7858 2.3345 9.3851 1.2188 1.7928 6.8776 13.1685 3.0603 2.1379 2.0122 1.2892 5.8626 2.7880 4.1773 5.1893 3.6830 3.2562 6.8600 4.5021 7.2030 8.8922 8.1453 8.9224 8.5899 18.0860 8.4158 2.6134 8.7151 24.3066 6.9086 3.6280 0.9090 2.9877 7.0723 13.8063 16.9587 20.1745 21.0198 19.8351 0.5303 70.6615 101.6489 33.7453 66.8074 165.4033 115.3667 79.4100 79.3168 89.3368 78.0662 53.8244 40.5647 57.5068 21.0264 40.4484
0.7125 0.7500 0.7390 0.7324 0.6856 0.7013 0.3260 0.7498 0.4545 0.4909 0.6826 0.5263 0.1425 0.7416 0.7312 0.5656 0.5635 0.1749 0.7500 0.2073 0.5872 0.7154 0.1594 0.1325 0.7308 0.6251 0.7258 0.7030 0.4422 0.5621 0.2720 0.5710 0.7447 0.6776 0.4031 0.3189 0.4580 0.5547 0.3733 0.4017 0.6232 0.6071 0.4678 0.7437 0.4105 0.7500 0.6381 0.6018 0.7400 0.7259 0.4095 0.5265 0.7401 0.7471 0.7259 0.7354 0.5546 0.3514 0.1586 0.1818 0.2463 0.0252 0.0728 0.6575 0.3440 0.7462 0.7484 0.6163 0.7448 0.0667 0.7421 0.1383
0.8321 0.8571 0.8499 0.8455 0.8135 0.8244 0.4917 0.8570 0.6249 0.6585 0.8114 0.6896 0.2495 0.8516 0.8447 0.7225 0.7208 0.2978 0.8571 0.3434 0.7399 0.8341 0.2750 0.2340 0.8445 0.7693 0.8411 0.8256 0.6133 0.7197 0.4277 0.7269 0.8536 0.8078 0.5746 0.4836 0.6282 0.7136 0.5437 0.5732 0.7678 0.7555 0.6374 0.8530 0.5820 0.8571 0.7791 0.7514 0.8506 0.8412 0.5811 0.6898 0.8506 0.8553 0.8412 0.8476 0.7135 0.5200 0.2738 0.3077 0.3953 0.0491 0.1358 0.7934 0.5119 0.8547 0.8561 0.7626 0.8537 0.1250 0.8520 0.2429
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
6 6 7 6 8 6 6 7 1 6 16 6 6 1 16 6 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 1.00783 12.00000 31.97207 12.00000 12.00000 1.00783 31.97207 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
1698.93189 5020.21082 6491.29190
0.99899 0.04492 0.00186 -0.04493 0.99898 0.00455 -0.00165 -0.00463 0.99999
1
0.05098 0.01725 0.01334
1.06228 0.35950 0.27802
77.88 116.63 129.98 150.24 245.22 267.03 316.07 339.51 381.13 426.93 440.19 456.82 542.87 577.39 640.34 648.40 692.24 791.95 875.58 948.23 969.36 982.46 987.18 1017.41 1058.58 1211.99 1238.95 1280.37 1412.75 1458.26 1479.98 1533.59 1598.02 1658.40 1732.48 1741.75 1773.35 1785.23 1823.52 1879.49 1896.59 1983.89 2001.46 2053.37 2138.72 2149.50 2189.14 2202.55 2255.91 2258.94 2281.82 2334.44 2354.80 2355.55 2363.04 2364.71 2378.80 2470.02 2678.54 2834.98 4607.24 4619.52 4631.37 4665.07 4692.31 4711.77 4722.87 4737.40 4749.38 4782.29 4861.79 5566.55
0.222598
0.235428
0.236373
0.182716
-1326.393727
-1326.380897
-1326.379953
-1326.433609
1.799631D-04
MUNgauss
RevisionA2.1
retrievium
27-Apr-2021
DUDE CCn1c(=O)c2c([nH]c1=S)C[C@H](S2)C C26420959
RHF
6-31G(d)
(6D,10F)
C1
228.039107
|X|Y|Z|
52.870404 30.512249 12.381596
27.132376
9
|36.858105|
|12.515864|36.858105|
|7.642840|12.860825|53.358707|
|5.883490|7.792401|18.342216|36.858105|
|5.832534|7.120795|11.424092|15.966252|73.516695|
|4.223433|5.075943|10.754999|13.138114|14.460949|36.858105|
|3.833390|4.544478|9.562690|7.911249|9.642560|14.356100|36.858105|
|4.263200|5.180353|11.264501|6.913352|8.579530|8.138915|13.950798|53.358707|
|3.672219|4.279519|8.140862|5.078306|6.852113|5.873443|9.227361|26.028816|0.500000|
|5.754356|7.738167|19.098141|7.764584|9.616664|6.810560|7.937026|19.118522|0.265217|36.858105|
|5.136811|6.176498|9.584528|4.727991|6.809306|4.261801|4.872891|9.941459|0.200716|11.357859|388.023441|
|2.972948|3.347461|6.157156|5.072696|7.153014|7.955115|12.692841|10.261653|0.193134|5.029051|26.445204|36.858105|
|2.712305|3.048138|5.355964|4.793942|7.259117|7.483714|7.871784|6.973465|0.127955|3.975873|21.506970|12.362412|36.858105|
|2.570023|2.954379|5.100582|4.460323|6.856892|6.438756|6.711712|6.469260|0.120516|3.787513|20.891069|8.896889|17.585216|0.500000|
|3.202254|3.589738|6.322732|6.654176|10.643467|10.774958|7.292414|6.620432|0.113193|4.179756|21.767187|7.009086|10.334424|0.221810|388.023441|
|2.299122|2.491210|4.153300|3.580564|5.734569|4.878472|5.059026|5.163346|0.099681|3.090313|17.758352|7.414318|12.509263|0.246962|48.398028|36.858105|
|17.552930|8.896853|7.583139|4.585289|8.467159|3.463009|3.172951|4.744392|0.085980|4.498916|30.870425|2.553459|2.370647|0.063180|19.646335|2.044837|0.500000|
|17.585898|8.817344|9.385233|6.281947|11.996338|4.465319|3.871587|5.523705|0.096233|5.081341|30.271814|3.035505|2.827873|0.073307|24.738164|2.413097|0.301432|0.500000|
|17.587587|8.811464|9.363969|5.136499|8.465974|3.994337|3.833262|6.059143|0.109258|6.036830|41.797376|3.001968|2.658004|0.069376|21.525770|2.273296|0.301413|0.299488|0.500000|
|8.850529|17.693353|12.583463|7.646455|14.674355|4.889980|4.151215|6.000714|0.102294|5.860840|33.584772|3.146566|2.993129|0.081799|25.864924|2.451797|0.212892|0.212609|0.173310|0.500000|
|8.827652|17.715249|12.511572|5.808654|9.281656|4.288305|4.098963|6.689474|0.118068|7.457822|51.812283|3.106104|2.792982|0.076444|22.258558|2.304710|0.212793|0.173171|0.211314|0.301859|0.500000|
|2.698260|3.058443|5.444774|4.218870|6.093200|5.870717|8.803280|9.330526|0.199063|4.636879|25.986086|17.553448|8.734451|0.224037|37.112215|6.285188|0.065407|0.074961|0.076243|0.079813|0.081284|0.500000|
|2.889830|3.119515|5.568382|4.491221|6.525488|6.442019|8.993315|8.800896|0.174187|4.555374|25.008771|17.508153|8.722125|0.174671|42.629697|7.102781|0.068968|0.082854|0.082616|0.080534|0.080207|0.301392|0.500000|
|2.327615|2.461912|4.078662|3.500989|5.645649|4.667861|4.810021|5.010806|0.096901|3.029941|17.518312|6.727795|8.800727|0.173477|44.908020|17.575182|0.057325|0.068614|0.064466|0.066711|0.062843|0.152732|0.209137|0.500000|
|2.157002|2.333239|3.797665|3.306910|5.489939|4.303279|4.197492|4.429289|0.084962|2.756912|16.047017|5.432261|8.807038|0.213256|45.268163|17.572078|0.053872|0.063189|0.058573|0.064885|0.059911|0.133398|0.142260|0.301255|0.500000|
|2.115968|2.293767|3.781448|3.133136|4.998108|4.111324|4.506783|4.853499|0.097254|2.890224|17.086874|6.745335|8.850521|0.213437|36.016142|17.542991|0.052665|0.060840|0.058654|0.062319|0.059949|0.182353|0.181628|0.300416|0.301955|0.500000|
1325.601189
-5399.336865
1737.128261
-122.753217
-2459.360632
1132.744298
-1326.616334
2.000766
4037FFFFFFFFFFF1
42261C9981F40003
41B795F91326666A
40B56C0000000000
C000000000000000
417B81C160000000