Version2.4 2021-04-27T10:36:53Z 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 CN(C)S(=O)(=O)[N-]c1nnc(s1)C[NH3+] C58231129 RHF 6-31G(d) (6D,7F) CN(C)S(=O)(=O)[N-]c1nnc(s1)C[NH3+] C01[X(C5H11N5O2S2)] 69 C1 240 [NH3+]Cc1nnc(s1)[N-]S(=O)(=O)N(C)C [NH3+]Cc1nnc(s1)[N-]S(=O)(=O)N(C)C CN(C)[S](=O)(=O)[N-]c1sc(C[NH3+])nn1 InChIKey=UJHKVOAAPVTPOK-UHFFFAOYSA-O InChI=1S/C5H10N5O2S2/c1-10(2)14(11,12)9-5-8-7-4(3-6)13-5/h3,6H2,1-2H3/q-1/p+1 InChI=1/C5H10N5O2S2/c1-10(2)14(11,12)9-5-8-7-4(3-6)13-5/h3,6H2,1-2H3/q-1/p+1/fC5H11N5O2S2/h6H/q CN(C)S(=O)(=O)[N-]c1nnc(s1)C[NH3+] C01[X(C5H11N5O2S2)] 69 C01 240 [NH3+]Cc1nnc(s1)[N-]S(=O)(=O)N(C)C [NH3]C[C]1[N][N][C]([N]S(=O)(=O)N(C)C)S1 CN(C)[S](=O)(=O)[N][C]1[N][N][C](C[NH3])S1 InChIKey=MNYLKBPVIQEPJD-UHFFFAOYSA-N InChI=1S/C5H11N5O2S2/c1-10(2)14(11,12)9-5-8-7-4(3-6)13-5/h3H2,1-2,6H3 InChI=1/C5H11N5O2S2/c1-10(2)14(11,12)9-5-8-7-4(3-6)13-5/h3H2,1-2,6H3 1227.0400751695 -1412.5289954 1-A 4333.5903 62 178 240 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.15244 -91.97079 -20.47982 -20.47970 -15.77357 -15.62397 -15.54541 -15.54057 -15.50067 -11.37721 -11.32878 -11.31452 -11.21479 -11.21460 -9.12070 -8.98251 -6.80710 -6.80686 -6.80644 -6.66495 -6.66394 -6.66200 -1.41507 -1.40773 -1.35924 -1.27861 -1.20624 -1.19302 -1.12177 -1.03754 -1.02298 -0.93184 -0.90128 -0.86982 -0.85671 -0.80574 -0.79565 -0.74990 -0.69880 -0.67928 -0.67303 -0.64791 -0.60963 -0.60911 -0.59264 -0.59032 -0.56994 -0.55772 -0.52929 -0.52060 -0.49072 -0.48555 -0.47089 -0.45707 -0.42867 -0.41500 -0.41444 -0.39681 -0.39317 -0.36158 -0.35037 -0.28133 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.09427 0.12941 0.15354 0.16192 0.20627 0.22368 0.22671 0.24500 0.26403 0.27763 0.29389 0.32311 0.32516 0.33709 0.34355 0.35890 0.36759 0.37562 0.39403 0.41013 0.42057 0.43974 0.45926 0.47010 0.47647 0.50930 0.53071 0.53724 0.56440 0.59394 0.62290 0.65794 0.66737 0.68042 0.69037 0.71453 0.73067 0.76714 0.77895 0.78874 0.79427 0.81113 0.82014 0.84011 0.84630 0.85639 0.87220 0.88646 0.93413 0.95216 0.99298 0.99441 1.00413 1.01376 1.01947 1.03589 1.04002 1.04582 1.04665 1.06192 1.07064 1.07579 1.09274 1.10725 1.11054 1.12904 1.13460 1.15392 1.15938 1.17957 1.18269 1.19521 1.20174 1.22406 1.23017 1.25364 1.26194 1.26473 1.28193 1.28690 1.29672 1.30148 1.33248 1.35661 1.36106 1.37112 1.38485 1.42041 1.43272 1.47739 1.48731 1.51663 1.54628 1.57341 1.61458 1.62618 1.65101 1.66093 1.70620 1.70964 1.72346 1.73179 1.78654 1.78794 1.85057 1.87352 1.91806 1.92807 1.96388 1.98046 1.98450 1.99334 2.07432 2.12433 2.13595 2.14157 2.16668 2.16988 2.17599 2.18856 2.19696 2.22562 2.24718 2.25762 2.30090 2.31306 2.32504 2.35387 2.38376 2.39526 2.43287 2.46540 2.47425 2.49397 2.52564 2.53821 2.57898 2.58983 2.60416 2.61165 2.64829 2.66064 2.67042 2.68766 2.74141 2.76281 2.78283 2.79117 2.83239 2.85004 2.88604 2.89105 2.96311 2.98915 3.01370 3.02606 3.15295 3.17474 3.21783 3.23831 3.32087 3.36083 3.49451 3.56460 4.12155 4.19481 4.34537 4.41134 4.43627 4.50695 4.52990 4.56342 4.62096 4.73878 4.75331 4.75991 4.79829 4.83499

10.22051 -19.4082 4.0367 0.9408 19.8458 |XX|YY|ZZ|XY|XZ|YZ| -4.9405 -105.6567 -99.6511 20.2349 -2.9161 -1.1957

|XX|YY|ZZ|XY|XZ|YZ| 65.1422 -35.5739 -29.5683 20.2349 -2.9161 -1.1957

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -496.3855 -3.1856 4.3257 -32.5561 -32.1033 16.9780 -18.1531 3.7111 0.9341 4.0667

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240.0956 93.2498 34.5319 61.0989 47.8392 71.7937 97.4785 0.7493 0.7497 0.6712 0.7253 0.6914 0.6111 0.7492 0.4422 0.7470 0.4454 0.2237 0.7489 0.2631 0.3233 0.6061 0.7497 0.7028 0.7301 0.5898 0.6205 0.0463 0.7306 0.6403 0.3716 0.3327 0.0497 0.3891 0.1648 0.5796 0.3810 0.3548 0.6667 0.7500 0.7422 0.3649 0.7500 0.7443 0.2597 0.3897 0.3359 0.3450 0.7474 0.4968 0.7259 0.7500 0.3763 0.7500 0.7300 0.7500 0.3604 0.7500 0.7430 0.6671 0.6456 0.3889 0.2771 0.4899 0.5901 0.7462 0.0425 0.7486 0.1498 0.3827 0.7223 0.7299 0.5930 0.1247 0.1401 0.5693 0.8567 0.8570 0.8033 0.8408 0.8176 0.7586 0.8566 0.6132 0.8552 0.6163 0.3656 0.8564 0.4166 0.4886 0.7547 0.8569 0.8254 0.8440 0.7420 0.7658 0.0884 0.8443 0.7807 0.5418 0.4993 0.0947 0.5602 0.2830 0.7339 0.5518 0.5238 0.8000 0.8571 0.8520 0.5347 0.8571 0.8534 0.4123 0.5609 0.5028 0.5130 0.8554 0.6638 0.8412 0.8571 0.5469 0.8571 0.8439 0.8571 0.5298 0.8571 0.8525 0.8003 0.7847 0.5600 0.4339 0.6577 0.7422 0.8547 0.0816 0.8562 0.2606 0.5535 0.8388 0.8439 0.7445 0.2218 0.2457 0.7256

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

1210.63647 6663.12869 7136.01224 0.99980 0.01978 -0.00027 -0.01978 0.99979 -0.00555 0.00016 0.00555 0.99998 1 0.07154 0.01300 0.01214 1.49074 0.27085 0.25291 50.82 79.78 114.10 116.37 145.43 218.49 228.03 248.13 310.62 336.31 350.05 427.30 450.35 480.62 560.00 609.75 637.80 648.29 772.33 828.94 848.21 892.92 916.97 1059.98 1080.26 1152.98 1225.05 1233.46 1398.54 1404.94 1428.41 1529.97 1686.08 1715.73 1720.69 1771.54 1773.30 1862.85 1868.64 1890.20 1923.38 1943.23 2052.31 2058.98 2073.01 2215.93 2282.26 2326.42 2356.93 2369.35 2375.41 2376.24 2388.79 2397.87 2434.90 2494.53 2563.77 2635.55 4590.27 4601.95 4691.53 4694.59 4698.80 4776.73 4820.77 4821.54 4928.53 5330.56 5436.31 0.207006 0.221131 0.222076 0.164571 -1412.321989 -1412.307864 -1412.306920 -1412.364424 1.928694D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE CN(C)S(=O)(=O)[N-]c1nnc(s1)C[NH3+] C58231129 RHF 6-31G(d) (6D,10F) C1 237.035418 |X|Y|Z| 23.004292 17.039549 59.275247

28.535147 5 6 7 16 2 2 1

|36.858105| |13.099734|53.358707| |7.814900|17.828829|36.858105| |7.238662|15.716075|7.239325|388.023441| |5.017128|10.485680|6.570049|94.576620|73.516695| |6.568973|10.484723|5.016891|94.555286|13.738048|73.516695| |6.192280|10.254273|6.190090|83.380062|13.413827|13.421962|53.358707| |4.435995|6.877122|4.437125|53.461244|10.895344|10.891319|20.029818|36.858105| |3.665201|5.698847|3.668062|44.881701|10.391134|10.372064|10.869953|14.461848|53.358707| |2.985625|4.455432|2.987173|31.227066|7.481907|7.475001|7.457061|8.632302|19.377365|53.358707| |2.891629|4.199723|2.890561|27.686593|6.473615|6.478009|7.079463|7.912107|11.691280|20.411510|36.858105| |3.539854|5.068509|3.536028|32.309719|7.089172|7.099496|9.800455|10.590741|10.016393|10.278450|11.019501|388.023441| |2.369280|3.382423|2.371532|21.205512|5.082305|5.075565|5.038637|4.878518|7.197855|10.896871|12.705359|46.637591|36.858105| |2.180176|3.122151|2.158556|19.758095|4.815711|4.893595|4.411683|4.154220|6.714806|10.233307|7.991437|33.293968|12.647045|53.358707| |2.296253|3.348408|2.298476|21.783194|5.402496|5.393744|4.785812|4.602743|8.093543|13.347955|8.283337|33.723034|9.350078|25.263686|0.500000| |2.174022|3.064023|2.088653|19.295613|4.608669|4.913097|4.260489|3.943386|6.313775|9.003254|6.817684|30.995160|9.102114|25.710808|0.326352|0.500000| |1.962909|2.810575|1.966843|17.441579|4.316977|4.303975|3.815389|3.462424|5.449622|7.561559|5.852419|27.582793|8.974799|25.747153|0.314886|0.322540|0.500000| |17.511247|12.238286|6.944531|44.713141|7.947839|9.881661|9.034338|4.730818|5.075900|4.211203|3.093435|28.339659|2.523398|3.091764|0.065670|0.062894|0.056604|0.500000| |17.670524|12.458071|5.671610|49.308049|8.407998|13.835384|7.752573|4.330036|5.059748|4.116321|2.881970|24.257427|2.367595|3.015059|0.064947|0.062150|0.055183|0.299320|0.500000| |17.576289|12.558306|7.177226|38.324230|7.496721|8.901550|6.346904|3.570165|4.150733|3.483019|2.493902|21.255213|2.096323|2.642414|0.056495|0.053750|0.049108|0.299470|0.301229|0.500000| |7.178585|12.558168|17.576410|38.325273|8.901793|7.496169|6.346022|3.570878|4.152972|3.484372|2.493302|21.240328|2.097923|2.621862|0.056538|0.052078|0.049187|0.172756|0.146313|0.219790|0.500000| |5.671732|12.457664|17.670731|49.309377|13.836886|8.407625|7.746978|4.331048|5.065967|4.119534|2.879786|24.212061|2.371156|2.962792|0.065052|0.057938|0.055371|0.141799|0.127471|0.146311|0.301225|0.500000| |6.943385|12.237887|17.511484|44.724170|9.884988|7.948205|9.032331|4.733118|5.081062|4.214254|3.092412|28.301867|2.526550|3.056610|0.065748|0.060066|0.056739|0.203370|0.141794|0.172674|0.299463|0.299325|0.500000| |2.290508|3.193661|2.236332|19.504567|4.581266|4.732476|4.626668|4.290806|6.001114|8.119920|8.761104|42.697828|17.631447|12.269378|0.183431|0.229850|0.202348|0.068505|0.063790|0.056584|0.055532|0.061264|0.066522|0.500000| |2.215724|3.195381|2.293045|19.688326|4.842844|4.614914|4.616296|4.309275|6.211677|8.619418|8.796387|40.559111|17.602707|12.350178|0.207630|0.181321|0.230189|0.065392|0.060737|0.055039|0.056541|0.064372|0.068178|0.300801|0.500000| 1410.897913 -5795.619189 1874.929032 -129.776920 -2639.569165 1227.040163 -1412.529001 2.001156 400FFFFFFFFFFFFB 424081F7FFFFFFFD 41D10A4A5294A526 4034000000000001 4010000000000000 40D9280000000001