Version2.4 2021-04-27T05:58:15Z 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 Cc1csc(n1)NC2=[NH+]CCCCC2 C03185642 RHF 6-31G(d) (6D,7F) Cc1csc(n1)NC2=[NH+]CCCCC2 C01[X(C10H16N3S1)] 84 C1 246 Cc1csc(n1)NC1=[NH+]CCCCC1 Cc1csc(n1)NC1=[NH+]CCCCC1 Cc1csc(NC2=[NH+]CCCCC2)n1 InChIKey=PWIKOKOEQZGPGP-UHFFFAOYSA-O InChI=1S/C10H15N3S/c1-8-7-14-10(12-8)13-9-5-3-2-4-6-11-9/h7H,2-6H2,1H3,(H,11,12,13)/p+1 InChI=1/C10H15N3S/c1-8-7-14-10(12-8)13-9-5-3-2-4-6-11-9/h7H,2-6H2,1H3,(H,11,12,13)/p+1/fC10H16N3S/h11,13H/q+1 Cc1csc(n1)NC2=[NH+]CCCCC2 C01[X(C10H16N3S1)] 84 C01 246 Cc1csc(n1)NC1=[NH+]CCCCC1 CC1=CS[C](=N1)[NH][C]1[NH]CCCCC1 Cc1csc(N[C]2CCCCCN2)n1 InChIKey=RTAVUKCTKHCUDP-UHFFFAOYSA-N InChI=1S/C10H16N3S/c1-8-7-14-10(12-8)13-9-5-3-2-4-6-11-9/h7H,2-6H2,1H3,(H2,11,12,13) InChI=1/C10H16N3S/c1-8-7-14-10(12-8)13-9-5-3-2-4-6-11-9/h7H,2-6H2,1H3,(H2,11,12,13)/f/h11,13H 1012.5984260814 -948.6815768 1-A 4018.2977 56 190 246 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.11540 -15.80306 -15.77899 -15.71320 -11.54220 -11.49976 -11.41933 -11.40702 -11.40143 -11.38294 -11.37337 -11.35985 -11.35385 -11.33378 -9.12650 -6.80908 -6.80785 -6.80608 -1.52459 -1.44475 -1.39626 -1.24369 -1.21496 -1.20622 -1.16675 -1.10806 -1.08116 -1.03788 -0.97417 -0.96267 -0.94990 -0.93089 -0.87698 -0.84270 -0.81922 -0.79209 -0.78220 -0.76826 -0.75429 -0.73735 -0.72736 -0.71713 -0.70436 -0.69671 -0.68204 -0.66128 -0.65930 -0.65557 -0.62079 -0.61633 -0.61099 -0.60468 -0.57770 -0.57335 -0.52427 -0.45269 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.04230 0.01770 0.03808 0.07167 0.09879 0.10101 0.10602 0.12456 0.13342 0.15471 0.15976 0.16531 0.17323 0.17930 0.18798 0.19389 0.19992 0.20792 0.21993 0.22451 0.23016 0.23603 0.24050 0.25687 0.26970 0.27754 0.29302 0.30575 0.32531 0.34409 0.36424 0.38158 0.39025 0.40565 0.44302 0.46295 0.50689 0.51341 0.56017 0.56879 0.57241 0.58063 0.58927 0.60947 0.62006 0.62435 0.62722 0.63154 0.64932 0.67371 0.69775 0.72032 0.74347 0.74483 0.76854 0.77513 0.79931 0.80733 0.82070 0.83438 0.85085 0.86716 0.86815 0.88741 0.89668 0.90708 0.90941 0.93403 0.94145 0.95422 0.97458 0.98163 0.98625 0.99871 1.00672 1.00869 1.01687 1.03047 1.04459 1.05172 1.05515 1.06540 1.07237 1.08175 1.08632 1.10110 1.10814 1.12265 1.13154 1.13825 1.14849 1.15523 1.17307 1.17732 1.20211 1.24697 1.26791 1.29936 1.33258 1.34926 1.37262 1.41773 1.45637 1.48566 1.50733 1.51526 1.51642 1.55326 1.56395 1.57115 1.58336 1.65204 1.67467 1.70627 1.72572 1.73885 1.75376 1.78138 1.84501 1.88158 1.92155 1.94438 1.94996 1.97162 1.98807 2.01653 2.02737 2.05954 2.07558 2.08276 2.09160 2.10108 2.11543 2.14827 2.17370 2.21420 2.21683 2.26880 2.27274 2.29114 2.30028 2.35653 2.37848 2.40510 2.41800 2.43060 2.47291 2.48249 2.50280 2.53348 2.53896 2.55229 2.56562 2.57140 2.60058 2.61689 2.62032 2.65054 2.67164 2.70846 2.73008 2.77368 2.77936 2.82473 2.85673 2.87024 2.87680 2.89278 2.92720 2.96531 2.97865 3.06667 3.21326 3.26101 3.34835 3.54259 4.22150 4.28696 4.32941 4.38219 4.43031 4.43919 4.48831 4.54974 4.62186 4.67979 4.75434 4.80823 4.84692 4.88337
11.16719
-3.0841 0.8976 0.8493 3.3224 |XX|YY|ZZ|XY|XZ|YZ| -47.2966 -72.3545 -89.9796 -1.7614 -3.0582 0.2295
|XX|YY|ZZ|XY|XZ|YZ| 22.5803 -2.4776 -20.1027 -1.7614 -3.0582 0.2295
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10.8337 9.9750 10.3710 307.5767 101.4532 1.2866 0.5536 0.2544 0.2185 0.1230 0.8726 0.5432 1.2050 1.9130 1.8714 1.1500 1.4736 1.4755 0.2109 0.4532 0.4039 9.8626 1.1523 0.6048 1.6581 3.3493 3.9465 3.2233 11.8752 1.5827 2.7465 0.6168 2.4499 0.8283 0.2111 2.6114 2.0461 3.1514 4.6415 3.1225 5.0720 10.9802 4.7664 0.9510 2.4713 2.5794 7.0340 1.8753 0.5382 2.6305 2.5003 8.9465 10.1457 75.5841 2.0152 10.2111 13.1030 4.9056 4.7612 2.8408 15.7395 17.7947 18.5648 12.6727 18.9724 19.0925 3.9940 4.5668 14.8342 203.6006 12.2052 10.5426 50.9040 104.5340 26.0792 125.6951 107.7616 55.7008 74.1569 155.2982 78.6997 108.8871 73.9776 52.7784 76.4458 66.0331 109.1935 21.3359 43.2256 0.7428 0.6905 0.4547 0.5392 0.7168 0.6960 0.3398 0.6489 0.5185 0.4552 0.5102 0.0684 0.4955 0.6871 0.2863 0.5071 0.3549 0.5448 0.4125 0.4971 0.6160 0.7499 0.0943 0.0841 0.7500 0.2142 0.5302 0.7408 0.1163 0.7065 0.4176 0.3828 0.4478 0.6001 0.0761 0.7492 0.3520 0.6574 0.7500 0.4922 0.1731 0.4663 0.6238 0.5981 0.6495 0.7495 0.7310 0.6846 0.3098 0.3430 0.5297 0.5817 0.5310 0.5717 0.6988 0.7010 0.5171 0.7497 0.7418 0.7410 0.7443 0.6762 0.7114 0.3505 0.2609 0.4941 0.1757 0.3622 0.1995 0.4362 0.0235 0.1324 0.1461 0.3015 0.2249 0.7135 0.2870 0.7497 0.5159 0.7055 0.5066 0.3230 0.1583 0.1211 0.8524 0.8169 0.6252 0.7006 0.8351 0.8208 0.5073 0.7871 0.6829 0.6257 0.6757 0.1281 0.6627 0.8145 0.4451 0.6729 0.5239 0.7053 0.5841 0.6641 0.7624 0.8571 0.1724 0.1551 0.8571 0.3529 0.6930 0.8511 0.2083 0.8280 0.5892 0.5537 0.6186 0.7501 0.1415 0.8566 0.5208 0.7933 0.8571 0.6597 0.2951 0.6361 0.7683 0.7485 0.7875 0.8568 0.8446 0.8128 0.4731 0.5108 0.6925 0.7355 0.6937 0.7275 0.8227 0.8242 0.6817 0.8569 0.8517 0.8513 0.8534 0.8069 0.8314 0.5191 0.4139 0.6614 0.2988 0.5318 0.3327 0.6074 0.0459 0.2339 0.2549 0.4633 0.3672 0.8328 0.4460 0.8569 0.6807 0.8273 0.6725 0.4883 0.2734 0.2161
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 27 28 29 30 6 6 6 16 6 7 7 6 7 1 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 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
1393.91761 5578.85078 6689.71637 0.99983 -0.01855 0.00144 0.01854 0.99983 0.00244 -0.00149 -0.00241 1.00000 1 0.06214 0.01553 0.01295 1.29473 0.32350 0.26978 62.40 79.14 161.38 195.59 229.06 272.55 342.22 354.67 388.04 446.45 490.00 525.98 537.48 598.31 667.16 769.94 851.04 880.14 895.54 923.15 997.06 1020.47 1080.11 1156.11 1252.97 1263.54 1289.02 1314.11 1324.55 1343.88 1371.53 1404.77 1519.39 1553.09 1562.45 1596.36 1617.67 1684.91 1692.66 1725.91 1764.41 1836.17 1851.75 1911.33 1937.60 1983.99 2031.31 2041.65 2076.47 2105.88 2168.01 2188.54 2205.76 2228.16 2235.17 2261.42 2317.04 2329.27 2336.58 2340.44 2348.37 2360.27 2369.14 2387.29 2484.75 2557.00 2602.48 2677.47 4613.12 4632.34 4633.46 4636.03 4657.88 4680.69 4700.82 4707.84 4716.19 4721.67 4734.85 4768.48 4782.49 4982.54 5306.75 5555.27 0.279010 0.291498 0.292442 0.239407 -948.402567 -948.390079 -948.389135 -948.442170 1.778803D-04
MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE Cc1csc(n1)NC2=[NH+]CCCCC2 C03185642 RHF 6-31G(d) (6D,10F) C1 210.106494 |X|Y|Z| 12.771286 27.979004 55.428729
27.056229 13 6 7 16 9 3 1
|36.858105| |12.722699|36.858105| |7.497002|14.227075|36.858105| |4.742984|7.487132|10.971169|388.023441| |5.317287|8.676029|7.950896|78.530096|36.858105| |7.665679|13.695439|8.311971|53.022593|14.984712|53.358707| |3.943791|5.376180|5.049541|49.893009|13.600821|11.009415|53.358707| |3.574062|4.440137|3.945915|33.824913|7.746382|8.874255|19.361544|36.858105| |3.949658|4.635992|3.832752|29.535297|6.635274|9.448845|11.293527|14.752540|53.358707| |4.966264|5.873050|4.484862|32.402532|7.682729|13.247664|10.600524|9.744806|25.773483|0.500000| |3.261012|3.540702|2.995443|22.348765|4.386210|6.352271|7.021415|7.716828|17.572467|0.247488|36.858105| |2.788867|3.004308|2.625068|19.802315|3.675469|5.137625|5.913010|6.054939|10.313239|0.164125|12.474365|36.858105| |2.418058|2.663344|2.419914|19.006125|3.403137|4.475163|5.768262|5.820903|8.035682|0.127781|7.412354|12.450854|36.858105| |2.511924|2.880474|2.681955|22.198890|3.996061|4.919532|7.380330|7.484937|8.380084|0.132052|6.047711|7.368450|12.450051|36.858105| |2.786845|3.307547|3.084836|26.560294|5.039827|5.878933|10.685688|12.647139|10.611679|0.158534|6.454410|6.008611|7.374176|12.344495|36.858105| |17.566533|8.929739|5.887362|29.624520|4.834828|9.319803|5.120703|3.527618|5.449953|0.140182|3.382715|2.809670|2.415032|2.467264|2.765724|0.500000| |17.566436|8.929200|5.885975|29.618858|4.834631|9.321496|5.120673|3.526233|5.446549|0.140096|3.378616|2.951229|2.506771|2.565186|2.766078|0.301529|0.500000| |17.613164|8.917905|7.078846|30.934480|4.397675|7.653566|4.576367|3.025827|4.416314|0.108104|2.752582|2.413246|2.135401|2.224179|2.444255|0.300964|0.300960|0.500000| |6.502392|8.771270|17.810575|55.080003|5.529256|7.796463|5.402229|3.234094|4.298787|0.100188|2.572172|2.295114|2.133435|2.340409|2.639744|0.144259|0.144217|0.199025|0.500000| |3.388247|4.496187|4.550989|48.821438|9.308672|8.084721|26.020278|9.571350|8.199068|0.154301|4.273642|3.807534|3.944076|5.282226|7.619810|0.089553|0.089565|0.083048|0.103173|0.500000| |3.490667|3.611208|2.973985|21.173491|4.068098|6.284979|5.992256|5.832815|12.713343|0.237592|17.647031|8.844057|5.468834|4.557187|4.781967|0.102924|0.102232|0.080987|0.071464|0.101799|0.500000| |2.934605|3.183175|2.758797|20.840474|3.948165|5.542101|6.408089|6.822038|12.380945|0.187249|17.584709|8.771728|6.906928|5.668653|6.471782|0.085887|0.082440|0.070003|0.066537|0.112531|0.303846|0.500000| |2.958362|3.180392|2.761282|20.600569|3.822439|5.417560|5.959901|5.757904|9.674763|0.166947|8.887679|17.539856|8.788847|6.633237|5.321118|0.080994|0.089079|0.070868|0.066934|0.105854|0.209119|0.173408|0.500000| |2.552850|2.668689|2.339488|17.278242|3.094543|4.398951|4.783292|4.574731|7.632157|0.132085|8.999041|17.561275|8.908854|5.451388|4.599970|0.072245|0.075378|0.062038|0.057691|0.087267|0.223930|0.207779|0.303860|0.500000| |2.204762|2.396471|2.200506|17.123277|2.960188|3.912395|4.839279|4.516884|6.212652|0.105343|5.469921|8.907138|17.571279|8.927664|5.453047|0.060730|0.064023|0.054725|0.054575|0.093887|0.123955|0.141132|0.213821|0.217578|0.500000| |2.252936|2.461911|2.250143|17.624091|3.099804|4.079908|5.202925|5.136408|7.069823|0.114288|6.744578|8.867122|17.517306|8.878947|6.748714|0.063386|0.064087|0.055623|0.055502|0.100298|0.141892|0.204726|0.173292|0.216665|0.304568|0.500000| |2.622313|3.032197|2.835986|23.569567|4.220922|5.161903|7.618985|7.063701|7.983638|0.132543|5.376759|6.648912|8.793766|17.534553|8.802704|0.070131|0.075301|0.064530|0.068569|0.151343|0.118664|0.131460|0.194096|0.138198|0.213982|0.173436|0.500000| |2.220574|2.528148|2.406917|20.042933|3.417628|4.175706|6.106388|5.565424|6.300440|0.104960|4.613883|5.451333|8.904261|17.582917|8.960240|0.060620|0.062577|0.055480|0.059254|0.128612|0.102200|0.126807|0.138168|0.123958|0.218607|0.216350|0.304477|0.500000| |2.623379|3.037228|2.817478|23.519952|4.329862|5.273361|8.304901|9.025801|9.492584|0.144453|6.585691|5.740267|6.984465|8.757568|17.549631|0.073946|0.071801|0.064188|0.067798|0.162992|0.135342|0.212776|0.132227|0.128575|0.142178|0.208171|0.173083|0.205440|0.500000| |2.635377|3.175023|3.080606|27.835194|4.937399|5.463581|10.521469|9.004265|7.856513|0.130042|4.757302|4.521952|5.472126|8.800043|17.602682|0.071944|0.071742|0.065253|0.073783|0.252385|0.105624|0.133614|0.116811|0.101884|0.124155|0.143515|0.204464|0.226766|0.304316|0.500000|
947.951787 -4239.046191 1432.272384 -102.458064 -1961.280084 1012.598499 -948.681586 2.000770 4053FFFFFFFFFFFC 41FAB9B72B7FFFFD 418E45E867A56167 41187B6C00000000 C032FFFFFFFFFFFE 42223E70CB0E0002