Version2.4 2021-04-27T05:39:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN1c2ccccc2C(=S)N[P@@]1(=S)S C03850859 RHF 6-31G(d) (6D,7F) CN1c2ccccc2C(=S)N[P@@]1(=S)S C01[X(C8H9N2P1S3)] 63 C1 244 S=C1N[P@@](=S)(S)N(c2c1cccc2)C S=C1N[P@@](=S)(S)N(c2c1cccc2)C CN1c2ccccc2C(=S)N[P]1(S)=S InChIKey=NYPNGKGGYUYEGN-UHFFFAOYSA-N InChI=1S/C8H9N2PS3/c1-10-7-5-3-2-4-6(7)8(12)9-11(10,13)14/h2-5H,1H3,(H2,9,12,13,14) InChI=1/C8H9N2PS3/c1-10-7-5-3-2-4-6(7)8(12)9-11(10,13)14/h2-5H,1H3,(H2,9,12,13,14)/f/h9,13H CN1c2ccccc2C(=S)N[P@@]1(=S)S C01[X(C8H9N2P1S3)] 63 C01 244 S=C1N[P@@](=S)(S)N(c2c1cccc2)C CN1[C]2[CH][CH][CH][CH][C]2C(=S)N[P@@]1(=S)S CN1[C]2[CH][CH][CH][CH][C]2C(=S)N[P]1(S)=S InChIKey=NYPNGKGGYUYEGN-UHFFFAOYSA-N InChI=1S/C8H9N2PS3/c1-10-7-5-3-2-4-6(7)8(12)9-11(10,13)14/h2-5H,1H3,(H2,9,12,13,14) InChI=1/C8H9N2PS3/c1-10-7-5-3-2-4-6(7)8(12)9-11(10,13)14/h2-5H,1H3,(H2,9,12,13,14)/f/h9,13H 1375.2687945640 -1950.3889287 1-A 3946.7224 67 177 244 |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|A|A| -91.97884 -91.90618 -91.89954 -80.11385 -15.63412 -15.63020 -11.37399 -11.32959 -11.29120 -11.27129 -11.26879 -11.26227 -11.25482 -11.24588 -8.99513 -8.92076 -8.91124 -7.64653 -6.67775 -6.67646 -6.67412 -6.60404 -6.60032 -6.60023 -6.59438 -6.59188 -6.59057 -5.54362 -5.54315 -5.54218 -1.33325 -1.27568 -1.18224 -1.09174 -1.06010 -1.03927 -1.00551 -0.96897 -0.95405 -0.89638 -0.85923 -0.81620 -0.78057 -0.76356 -0.69899 -0.68398 -0.67092 -0.64735 -0.63112 -0.62754 -0.61170 -0.59528 -0.57747 -0.56727 -0.54310 -0.53974 -0.53034 -0.50833 -0.49962 -0.45311 -0.42762 -0.38980 -0.36441 -0.36034 -0.34050 -0.33495 -0.31900 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.04672 0.09856 0.12992 0.15244 0.16654 0.18298 0.20473 0.21705 0.22550 0.24434 0.26273 0.27480 0.28719 0.29119 0.30400 0.30899 0.33083 0.34105 0.36002 0.38226 0.39242 0.41257 0.42442 0.44935 0.45741 0.47701 0.48713 0.50268 0.50640 0.51599 0.54267 0.55202 0.55609 0.56353 0.57580 0.58310 0.60676 0.61139 0.62003 0.64320 0.64651 0.67571 0.69334 0.72006 0.73034 0.73499 0.75344 0.77531 0.77918 0.79891 0.80657 0.81069 0.81823 0.83921 0.84793 0.86753 0.87053 0.89987 0.90517 0.91813 0.93960 0.96466 0.97511 0.98303 0.99993 1.02082 1.03337 1.05314 1.05972 1.06681 1.07459 1.08246 1.08756 1.08909 1.09892 1.10273 1.11897 1.11974 1.13025 1.14183 1.15162 1.16179 1.17298 1.17675 1.20432 1.20882 1.22398 1.23542 1.24830 1.25561 1.27840 1.29159 1.31336 1.33153 1.33576 1.36348 1.37141 1.39867 1.40959 1.43154 1.45934 1.47740 1.49064 1.52150 1.54299 1.56340 1.59057 1.60316 1.65248 1.67483 1.68804 1.70835 1.73123 1.75619 1.76689 1.77183 1.80621 1.85064 1.87059 1.97278 2.02840 2.04213 2.06965 2.12972 2.14280 2.16277 2.22237 2.24449 2.26688 2.29011 2.31479 2.33571 2.37499 2.38227 2.44512 2.45204 2.48470 2.49624 2.53365 2.54980 2.56966 2.58190 2.60382 2.63545 2.65433 2.68546 2.69665 2.73890 2.83831 2.86413 2.87411 2.96072 2.97831 2.99380 3.01923 3.08434 3.11799 3.16651 3.21870 3.24932 3.31368 3.56293 3.80975 3.81935 4.27846 4.31871 4.36075 4.39785 4.46919 4.50643 4.52449 4.56767 4.63029 4.69993 4.78025 4.82959 5.16101

9.95167 0.0460 -5.1851 -2.2143 5.6383 |XX|YY|ZZ|XY|XZ|YZ| -101.3601 -112.3449 -123.6259 -8.8294 7.0626 3.7696

|XX|YY|ZZ|XY|XZ|YZ| 11.0835 0.0988 -11.1823 -8.8294 7.0626 3.7696

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 10.8651 -69.0959 -10.4639 -11.8499 -21.3538 -8.9886 5.3900 -1.3663 -4.4463 -2.3012

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64.4478 126.8173 54.0146 26.0158 69.6340 142.0849 1.9158 0.2939 28.8840 136.7735 69.8739 12.1431 110.7717 239.0222 11.3444 53.3271 10.0870 109.4276 451.7741 31.7918 47.8390 148.6117 8.5725 482.2824 3.5244 110.5725 134.5500 0.6939 29.4858 16.6219 13.1586 7.2183 18.8789 1.2688 8.2341 98.1075 4.3338 7.8089 2.1405 4.2900 0.7634 4.7089 3.1922 8.1695 4.1680 0.6455 3.0500 9.8417 2.9524 9.1874 12.0279 1.0943 10.2360 1.1061 3.2679 4.0009 4.3324 2.7622 9.5855 6.8072 8.0590 3.9330 2.4843 0.8959 5.9045 5.9145 3.6402 9.8928 2.2334 0.3280 0.4738 45.1090 4.5852 47.1549 2.7162 3.2052 27.1148 2.2518 13.5420 86.1979 62.1101 49.5139 5.3005 5.2194 4.8365 14.8005 16.9253 17.2907 52.8991 116.1641 136.4348 89.7903 58.2747 48.7851 86.4061 177.1563 34.6793 104.3278 28.8518 0.7372 0.7499 0.7391 0.7494 0.5511 0.7489 0.7074 0.7339 0.6988 0.5355 0.7270 0.3692 0.1584 0.2030 0.0701 0.7042 0.0525 0.6989 0.7439 0.3979 0.1180 0.7078 0.6124 0.4951 0.2890 0.7359 0.4562 0.5415 0.3928 0.4565 0.4878 0.6056 0.7332 0.6381 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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 6 7 6 6 6 6 6 6 6 16 7 15 16 16 1 1 1 1 1 1 1 1 1 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 14.00307 30.97376 31.97207 31.97207 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

2893.96749 4730.73033 6275.42118 0.99985 -0.01586 0.00717 0.01575 0.99975 0.01571 -0.00742 -0.01560 0.99985 1 0.02993 0.01831 0.01380 0.62362 0.38149 0.28759 42.97 84.16 156.58 188.01 250.50 275.47 321.96 374.75 392.27 423.40 447.56 511.83 521.06 565.07 627.62 665.84 712.88 766.96 829.89 841.54 913.53 972.05 1006.79 1056.27 1077.55 1180.07 1192.05 1239.31 1368.66 1394.81 1403.32 1428.52 1578.04 1593.98 1629.33 1661.96 1678.04 1762.23 1801.23 1823.22 1857.88 1892.48 1965.13 2000.43 2039.26 2117.10 2308.31 2329.55 2343.19 2371.81 2384.21 2404.15 2542.41 2595.33 4232.46 4658.14 4770.82 4814.84 4854.03 4886.32 4940.41 4949.68 5460.27 0.176517 0.189385 0.190329 0.135854 -1950.212412 -1950.199544 -1950.198600 -1950.253075 1.827100D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE CN1c2ccccc2C(=S)N[P@@]1(=S)S C03850859 RHF 6-31G(d) (6D,10F) C1 259.966552 |X|Y|Z| 35.813844 47.198729 20.888577

32.806762 10 6 7 15 7 2 1

|36.858105| |13.009583|53.358707| |7.708757|18.393480|36.858105| |6.802900|10.697698|13.657267|36.858105| |4.558938|7.019432|7.891621|13.803984|36.858105| |3.761686|6.148095|6.783426|7.918533|13.755144|36.858105| |3.898993|6.964494|7.878586|6.917985|8.025594|13.855881|36.858105| |5.038142|10.529677|13.526028|7.904161|6.858053|7.859806|13.631661|36.858105| |4.326172|8.817771|7.544305|5.037132|4.482151|5.079851|7.715134|12.928373|36.858105| |3.154805|5.662052|4.686534|3.675608|3.564468|4.254774|6.125846|6.855361|11.515475|388.023441| |4.843041|10.143120|6.722821|4.509763|3.786807|3.950900|5.194630|7.924983|14.026334|52.204868|53.358707| |7.139387|15.484142|7.127920|4.871690|3.773217|3.606463|4.283512|6.201301|6.929710|32.022500|15.406643|332.344906| |5.276590|8.388917|4.886120|3.912839|3.206157|3.058579|3.459066|4.417430|4.695164|25.173721|8.376376|61.652642|388.023441| |5.528474|8.602945|4.482559|3.520277|2.873321|2.751393|3.139685|4.069752|4.618221|25.509295|8.894190|56.862167|40.212284|388.023441| |17.591240|12.227707|6.762563|6.734288|4.602297|3.703161|3.712163|4.579334|3.872884|20.616555|5.746986|37.542240|38.069183|31.885746|0.500000| |17.664934|12.436331|5.666910|4.931396|3.634438|3.139906|3.306488|4.193216|3.896420|20.887591|6.254687|44.326187|38.323454|47.439103|0.301410|0.500000| |17.629273|12.425722|6.983090|6.999777|4.751480|3.806720|3.808948|4.699243|3.939804|21.145398|5.693183|33.732271|29.011338|33.438081|0.298387|0.303540|0.500000| |7.855328|9.771991|8.874341|17.814381|9.024495|5.667488|4.983585|5.622126|4.084257|22.029613|5.304251|28.141132|26.845090|24.386203|0.234468|0.151697|0.241191|0.500000| |3.999004|5.708587|5.639203|8.988544|17.718270|8.908048|5.680950|4.944458|3.577231|21.201531|4.264766|19.914925|20.022693|18.023062|0.115306|0.090623|0.118467|0.219689|0.500000| |3.119430|4.900562|4.907326|5.634159|8.882702|17.743261|8.942911|5.612267|4.141973|26.806874|4.498986|18.827531|18.795111|16.996567|0.086160|0.074288|0.088241|0.124595|0.213539|0.500000| |3.261815|5.662587|5.639472|4.981165|5.685815|8.963914|17.789744|8.978818|7.249222|51.262406|6.545140|23.592604|22.321441|20.508504|0.086433|0.079536|0.088330|0.108140|0.124563|0.215417|0.500000| |3.985580|7.455780|4.968368|3.646673|3.179284|3.353130|4.287659|5.786150|9.571462|51.747279|25.886616|51.667709|39.552925|44.697708|0.098500|0.109375|0.097489|0.089928|0.075057|0.080568|0.116231|0.500000| |4.879408|6.939887|3.770522|3.100434|2.568311|2.445754|2.733289|3.417831|3.787806|21.756841|6.964246|45.942536|44.520261|102.329051|0.118502|0.169304|0.113105|0.085751|0.064053|0.059817|0.070311|0.141770|0.500000| 1949.293402 -7372.364772 2253.400894 -155.987348 -3325.657826 1375.268894 -1950.388932 2.000562 3D25E00000000004 426308DFD102C001 41F22EAF95FAFC2F 40D0DF4000000000 3FF0000000000000 41A2A527F0000000