Version2.4 2021-05-04T20:21:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jun-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOCCCNC(=O)NNC(=O)c1cc2ccccc2s1 C67313381 RHF 6-31G(d) (6D,7F) CCOCCCNC(=O)NNC(=O)c1cc2ccccc2s1 C01[X(C15H19N3O3S1)] 117 C1 372 CCOCCCNC(=O)NNC(=O)c1cc2c(s1)cccc2 CCOCCCNC(=O)NNC(=O)c1cc2c(s1)cccc2 CCOCCCNC(=O)NNC(=O)c1sc2ccccc2c1 InChIKey=HVKZRESWJJTOTL-UHFFFAOYSA-N InChI=1S/C15H19N3O3S/c1-2-21-9-5-8-16-15(20)18-17-14(19)13-10-11-6-3-4-7-12(11)22-13/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,19)(H2,16,18,20) InChI=1/C15H19N3O3S/c1-2-21-9-5-8-16-15(20)18-17-14(19)13-10-11-6-3-4-7-12(11)22-13/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,19)(H2,16,18,20)/f/h16-18H CCOCCCNC(=O)NNC(=O)c1cc2ccccc2s1 C01[X(C15H19N3O3S1)] 117 C01 372 CCOCCCNC(=O)NNC(=O)c1cc2c(s1)cccc2 CCOCCCNC(=O)NNC(=O)C1=[CH][C]2[C]([CH][CH][CH][CH]2)S1 CCOCCCNC(=O)NNC(=O)C1=C[C]2[CH][CH][CH][CH][C]2S1 InChIKey=HVKZRESWJJTOTL-UHFFFAOYSA-N InChI=1S/C15H19N3O3S/c1-2-21-9-5-8-16-15(20)18-17-14(19)13-10-11-6-3-4-7-12(11)22-13/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,19)(H2,16,18,20) InChI=1/C15H19N3O3S/c1-2-21-9-5-8-16-15(20)18-17-14(19)13-10-11-6-3-4-7-12(11)22-13/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,19)(H2,16,18,20)/f/h16-18H 1800.4726021802 -1364.5412106 1-A 13763.9973 85 287 372 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98984 -20.55644 -20.55632 -20.50900 -15.63839 -15.61372 -15.57641 -11.38142 -11.36736 -11.29119 -11.28862 -11.27293 -11.27118 -11.26999 -11.26351 -11.25930 -11.25794 -11.25735 -11.25641 -11.25047 -11.22267 -11.21138 -8.99968 -6.68236 -6.68142 -6.67951 -1.43521 -1.39955 -1.38293 -1.32526 -1.23129 -1.21660 -1.14618 -1.11807 -1.06406 -1.06155 -1.01959 -1.00998 -0.98114 -0.92137 -0.89554 -0.84266 -0.83600 -0.82626 -0.82042 -0.80179 -0.79355 -0.74850 -0.73525 -0.71365 -0.69953 -0.68758 -0.67024 -0.65884 -0.65369 -0.64611 -0.62987 -0.62146 -0.61666 -0.60787 -0.59892 -0.59324 -0.58354 -0.57722 -0.56506 -0.55844 -0.54035 -0.53256 -0.52174 -0.51700 -0.50974 -0.49399 -0.48899 -0.48515 -0.47172 -0.46944 -0.46017 -0.45174 -0.43092 -0.41650 -0.40925 -0.40354 -0.38564 -0.33622 -0.31939 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.06660 0.12249 0.14911 0.16762 0.21913 0.23123 0.23445 0.23884 0.24454 0.25809 0.26133 0.26419 0.27096 0.28098 0.28919 0.29155 0.29619 0.30838 0.31369 0.31700 0.31928 0.32594 0.33739 0.34689 0.34856 0.35105 0.35360 0.36107 0.36726 0.37997 0.39149 0.40084 0.40482 0.42718 0.43356 0.45205 0.46217 0.47546 0.49315 0.49915 0.50213 0.50800 0.53475 0.53964 0.56659 0.58161 0.59891 0.63152 0.64916 0.65990 0.68909 0.71403 0.72107 0.73144 0.73332 0.73816 0.74959 0.75457 0.75627 0.77200 0.77630 0.77947 0.78820 0.79687 0.79931 0.80626 0.81072 0.81295 0.81442 0.81629 0.83434 0.83887 0.84138 0.84785 0.86620 0.88044 0.89774 0.90092 0.91066 0.92337 0.93459 0.93679 0.95741 0.96166 0.97783 0.98001 0.98432 0.99635 0.99816 1.01235 1.04017 1.06451 1.06968 1.07193 1.07666 1.08915 1.09186 1.09360 1.09907 1.10478 1.11157 1.12128 1.12952 1.13380 1.14108 1.14982 1.16073 1.16796 1.17089 1.17198 1.17683 1.17887 1.18851 1.19157 1.19827 1.20332 1.20754 1.21521 1.21776 1.22238 1.23221 1.24425 1.24818 1.25663 1.26551 1.28707 1.30513 1.31194 1.31596 1.32479 1.33116 1.34208 1.35734 1.36946 1.38911 1.41029 1.43780 1.45084 1.45504 1.46809 1.48170 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2.3163 5.1177 1.5478 2.2762 1.3627 2.4274 2.3092 2.1523 1.9512 1.3174 1.4316 1.3904 2.4436 2.5995 1.7635 1.9588 2.1701 3.3959 2.3084 3.8181 1.6297 2.1242 1.7004 1.7590 1.7867 1.8066 2.5284 1.8538 3.9889 7.9554 11.7547 10.8037 18.2503 23.3553 6.1941 6.2648 6.6174 6.6541 6.4812 6.4676 6.3067 6.8849 6.9758 7.0405 7.0513 7.2553 7.3168 7.4003 7.4610 7.5572 9.2717 9.3922 9.6511 0.2141 0.2437 1.0498 1.6854 0.1960 2.8006 4.5652 3.1522 2.1246 0.2347 0.5411 5.5476 4.0885 5.3466 0.1602 3.6775 4.1948 1.4130 3.6005 1.5255 29.7257 33.1177 1.1815 5.5364 19.2732 13.6689 18.6317 1.8663 1.8841 5.3595 36.9619 106.4419 4.6284 135.5769 4.7420 9.1963 2.7541 6.6592 83.4091 3.5686 9.7824 60.5752 113.5630 0.1356 12.0655 2.9467 7.7416 0.0558 8.2588 8.4384 5.5245 2.9675 3.1172 6.6920 0.0012 1.4063 15.8141 4.3343 2.5239 25.7188 46.4740 21.4570 19.7716 16.8628 178.9983 280.2492 8.9581 26.7751 11.8663 1.9772 30.5185 226.5748 102.0467 3.5073 10.3211 8.6748 29.5750 45.4768 64.9592 17.8909 64.4948 11.5162 6.1142 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12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 5180.5990 20009.3359 23910.2322 0.99990 -0.01400 0.00060 0.01400 0.99990 -0.00001 -0.00060 0.00002 1.00000 1 0.01672 0.00433 0.00362 0.34837 0.09019 0.07548 11.67 25.71 35.70 62.80 79.71 87.63 102.16 110.59 153.01 162.62 194.91 229.80 235.69 299.84 305.94 323.66 373.09 397.41 434.05 448.44 482.50 544.59 588.11 664.53 679.97 697.54 724.64 758.17 765.64 773.11 861.62 872.09 879.61 933.18 971.38 1075.35 1112.32 1157.58 1165.91 1189.39 1214.66 1230.14 1266.19 1278.80 1307.79 1381.92 1389.32 1399.45 1409.44 1488.87 1514.70 1557.97 1601.92 1603.23 1614.80 1647.40 1649.08 1692.03 1703.68 1760.99 1773.34 1816.94 1828.55 1842.71 1865.13 1872.07 1876.68 1896.98 1946.92 1964.73 1987.91 2001.06 2046.22 2052.81 2071.59 2076.78 2094.92 2113.04 2210.54 2241.20 2269.86 2307.90 2327.19 2340.56 2344.13 2352.24 2366.57 2369.73 2401.54 2411.11 2422.85 2435.17 2481.63 2494.91 2561.63 2594.71 2829.80 2843.31 4541.37 4564.06 4584.12 4595.85 4602.78 4617.30 4622.34 4690.10 4715.24 4732.09 4757.80 4841.58 4854.36 4871.48 4884.99 4923.12 5499.02 5530.53 5609.30 0.358572 0.379522 0.380466 0.303126 -1364.182638 -1364.161689 -1364.160745 -1364.238085 2.593996D-04 MUNgauss RevisionA2.1 retrievium 04-May-2021 DUDE CCOCCCNC(=O)NNC(=O)c1cc2ccccc2s1 C67313381 RHF 6-31G(d) (6D,10F) C1 321.114713 |X|Y|Z| 103.545919 50.737786 21.630977 48.437332 9 6 16 8 1 |36.858105| |12.565786|36.858105| |8.049756|13.631471|73.516695| |5.208568|8.104495|24.285075|36.858105| |4.041277|5.205865|14.325211|12.536644|36.858105| |3.126464|3.909554|9.081285|7.539445|12.492797|36.858105| |2.664298|3.134094|7.046434|5.015534|7.800508|13.141424|53.358707| |2.270396|2.626258|5.611909|3.864470|5.162970|7.818764|19.236396|36.858105| |2.169774|2.531082|5.262925|3.662011|4.521941|6.816785|11.486323|15.884637|73.516695| |2.023607|2.271440|4.773523|3.117033|4.019719|5.173694|11.143062|13.654701|15.124788|53.358707| |2.021631|2.231615|4.711999|2.989032|3.879312|4.601785|9.555498|7.939351|9.777608|18.833845|53.358707| |1.897871|2.085486|4.326964|2.724539|3.394902|3.974661|7.372882|5.879203|8.099636|10.926448|18.846784|36.858105| |1.830886|2.030785|4.156390|2.655035|3.216486|3.896124|6.844998|5.733874|8.458866|9.620486|11.513788|15.955486|73.516695| |1.819757|1.957395|4.025841|2.452202|2.986164|3.263513|5.628372|4.155158|6.038476|7.018976|10.711055|12.827412|14.413541|36.858105| |1.664333|1.777669|3.586611|2.165315|2.545927|2.756519|4.496695|3.343291|5.107432|5.371099|7.080144|7.668204|11.819224|14.219115|36.858105| |1.596953|1.677279|3.356987|1.982086|2.294864|2.399595|3.804515|2.763022|4.284563|4.317559|5.487374|5.090573|7.907568|8.194754|13.200778|36.858105| |1.460862|1.523316|3.002911|1.759263|1.990001|2.066457|3.183408|2.319865|3.688849|3.537866|4.261162|3.793373|6.280810|5.183858|7.433048|13.609878|36.858105| |1.409331|1.451792|2.844535|1.643031|1.840938|1.876330|2.851775|2.057208|3.291400|3.098154|3.671610|3.105542|5.103996|4.055741|5.047261|7.960770|13.872609|36.858105| |1.469034|1.500674|2.954151|1.688517|1.902080|1.907337|2.906255|2.070006|3.285848|3.117057|3.726438|3.043697|4.856746|3.990545|4.533816|6.875577|7.906267|13.595288|36.858105| |1.604383|1.643341|3.280164|1.876692|2.154747|2.151116|3.339476|2.355339|3.670801|3.591862|4.434438|3.575054|5.467153|4.914379|5.192335|7.833216|6.780238|7.878537|13.847306|36.858105| |1.683105|1.751326|3.535134|2.059591|2.411130|2.459661|3.925591|2.786757|4.262776|4.355939|5.652624|4.811106|7.050724|7.642818|8.101713|13.654535|7.893815|6.909421|8.019778|13.677392|36.858105| |1.889774|1.990202|4.118958|2.429636|2.968836|3.046621|5.137292|3.587615|5.241271|5.815212|8.392604|6.638854|8.557331|10.836697|7.358488|7.314236|4.838129|4.240440|4.708209|6.768916|10.907359|388.023441| |17.571288|8.862840|12.886074|4.826241|3.957524|3.054022|3.607589|2.244305|3.764606|2.751646|2.794364|1.944883|3.321068|1.888406|1.732163|1.673833|1.532456|1.483613|1.551860|1.695806|1.771328|14.064967|0.500000| |17.571909|8.863526|12.887858|4.826500|3.960848|3.052802|3.607155|2.266539|3.839999|2.767813|2.761551|1.881645|3.199450|1.806444|1.642707|1.580842|1.442343|1.396022|1.464107|1.606378|1.679434|13.500444|0.301100|0.500000| |17.548693|8.852542|10.227341|4.249205|3.356740|2.727232|3.194382|2.041636|3.510363|2.492550|2.480645|1.724751|2.980230|1.657303|1.530588|1.472779|1.358697|1.314233|1.364465|1.477459|1.542620|12.161334|0.300376|0.300376|0.500000| |8.843782|17.484307|16.556783|7.276199|4.756201|3.773181|4.100252|2.546328|4.389711|2.997578|2.951951|2.062028|3.613329|1.936436|1.775949|1.672055|1.526509|1.450670|1.488528|1.618793|1.728328|13.807533|0.211838|0.173304|0.212492|0.500000| |8.844170|17.486248|16.557733|7.275908|4.761485|3.770577|4.099356|2.578747|4.510116|3.018339|2.913279|1.987143|3.458337|1.848417|1.679999|1.579436|1.437476|1.368562|1.410651|1.540542|1.642732|13.272656|0.173303|0.211848|0.212510|0.301578|0.500000| |4.757432|7.262477|16.559542|17.475073|8.828738|6.884365|6.317853|3.674898|6.274876|4.053723|3.909664|2.699306|4.775506|2.430968|2.177667|1.985139|1.773139|1.648456|1.678013|1.848669|2.033782|16.774394|0.126494|0.116602|0.112530|0.218992|0.177065|0.500000| |4.759310|7.273535|16.553174|17.478241|8.836629|6.857768|6.304922|3.770379|6.637946|4.101314|3.816933|2.535177|4.430474|2.261245|2.006035|1.833771|1.636593|1.529849|1.567633|1.733217|1.896521|15.824747|0.116633|0.126454|0.112611|0.177527|0.219371|0.301513|0.500000| |3.984597|4.860528|13.030613|8.919925|17.558706|8.861353|9.666650|4.962009|7.697201|5.445916|5.233631|3.248427|5.349325|2.888523|2.443903|2.227825|1.929892|1.800415|1.879987|2.144082|2.378584|21.084079|0.106763|0.114326|0.091526|0.117250|0.127468|0.173778|0.212929|0.500000| |4.006803|4.883836|13.158406|8.955264|17.521248|8.826171|9.629235|4.720892|7.107843|5.310822|5.457265|3.601642|5.963463|3.260270|2.767972|2.512156|2.162263|2.000963|2.078560|2.373855|2.664546|23.466703|0.114901|0.107547|0.091894|0.127636|0.117777|0.212640|0.174169|0.302738|0.500000| 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