Version2.4 2021-04-27T09:46:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12 DUDE Cc1[nH]nc(n1)[C@@H](Cc2c[nH]cn2)[NH3+] C48630515 RHF 6-31G(d) (6D,7F) Cc1[nH]nc(n1)[C@@H](Cc2c[nH]cn2)[NH3+] C01[X(C8H13N6)] 75 C1 236 Cc1[nH]nc(n1)[C@@H](Cc1c[nH]cn1)[NH3+] Cc1[nH]nc(n1)[C@@H](Cc1c[nH]cn1)[NH3+] Cc1[nH]nc(n1)[C@H]([NH3+])Cc2c[nH]cn2 InChIKey=UDQNGYLPMMDBAP-SSDOTTSWSA-O InChI=1S/C8H12N6/c1-5-12-8(14-13-5)7(9)2-6-3-10-4-11-6/h3-4,7H,2,9H2,1H3,(H,10,11)(H,12,13,14)/p+1/t7-/m1/s1 InChI=1/C8H12N6/c1-5-12-8(14-13-5)7(9)2-6-3-10-4-11-6/h3-4,7H,2,9H2,1H3,(H,10,11)(H,12,13,14)/p+1/t7-/m1/s1/fC8H13N6/h9-10,13H/q+1 Cc1[nH]nc(n1)[C@@H](Cc2c[nH]cn2)[NH3+] C01[X(C8H13N6)] 75 C01 236 Cc1[nH]nc(n1)[C@@H](Cc1c[nH]cn1)[NH3+] C[C]1[NH][N][C]([N]1)[C@@H](C[C]1=C[NH][CH][N]1)[NH3] C[C]1[N][C]([N]N1)[C@H]([NH3])CC2=CN[CH][N]2 InChIKey=AVENGZCDTHLXGV-SSDOTTSWSA-N InChI=1S/C8H13N6/c1-5-12-8(14-13-5)7(9)2-6-3-10-4-11-6/h3-4,7H,2H2,1,9H3,(H,10,11)(H,12,13,14)/t7-/m1/s1 InChI=1/C8H13N6/c1-5-12-8(14-13-5)7(9)2-6-3-10-4-11-6/h3-4,7H,2H2,1,9H3,(H,10,11)(H,12,13,14)/t7-/m1/s1/f/h10,13H 882.5872345513 -637.0224131 1-A 3831.0157 51 185 236 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.82767 -15.77527 -15.74897 -15.72623 -15.68308 -15.67486 -11.45010 -11.44431 -11.42755 -11.42677 -11.38391 -11.37983 -11.37913 -11.34797 -1.56083 -1.48511 -1.46271 -1.33318 -1.30684 -1.27561 -1.20722 -1.13954 -1.11024 -1.04963 -0.97158 -0.96792 -0.94388 -0.92122 -0.90878 -0.90375 -0.87561 -0.84711 -0.80645 -0.78211 -0.75619 -0.75125 -0.73243 -0.72875 -0.70801 -0.69556 -0.68149 -0.67851 -0.67722 -0.66046 -0.62828 -0.58132 -0.57197 -0.53918 -0.53136 -0.49768 -0.44801 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.04696 0.05470 0.06389 0.08683 0.09353 0.11199 0.11404 0.11549 0.14906 0.16409 0.16536 0.16720 0.17906 0.19574 0.19685 0.20293 0.22615 0.23609 0.25673 0.28232 0.28541 0.29654 0.30766 0.31675 0.34952 0.36403 0.38350 0.41000 0.44205 0.45060 0.52924 0.57160 0.57807 0.59446 0.60960 0.61641 0.63056 0.63185 0.64772 0.65679 0.67928 0.69325 0.70554 0.71297 0.72801 0.73180 0.74469 0.75465 0.76766 0.78317 0.80018 0.81462 0.82977 0.84895 0.85905 0.87393 0.88756 0.89608 0.90146 0.91258 0.92014 0.93677 0.94100 0.95643 0.96112 0.96909 0.98041 0.99496 1.00678 1.02367 1.02777 1.03410 1.04235 1.04351 1.05078 1.05975 1.07560 1.07857 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1.9784 3.6440 2.4012 4.3157 8.7299 8.2721 8.2157 2.1823 2.0962 6.4902 6.3849 6.9426 7.0882 7.0344 7.2047 7.1768 7.7926 7.8472 8.5252 9.0758 9.6875 9.7269 0.2124 0.1432 0.4513 19.0857 2.5713 4.1064 18.6296 12.7221 12.5787 7.1465 37.9334 19.1926 14.6886 13.3194 10.0724 56.9013 208.6839 6.5821 5.8257 15.6650 8.6089 13.5566 2.2698 21.0152 11.2456 4.9110 7.2511 3.4269 6.6087 13.9838 6.6346 40.8224 2.5093 3.4633 40.2488 25.9647 18.6533 30.4949 48.9230 28.8315 2.5575 66.4820 62.5048 9.2348 5.5475 66.8511 32.3956 4.4295 15.8422 7.4836 25.2055 8.1726 56.0747 3.0428 4.9124 262.7191 66.2959 32.5552 69.1384 29.3266 37.8154 63.7587 15.6299 5.5320 1.3780 7.3036 1.6349 3.2876 659.2000 0.3144 2.2629 132.9544 104.2725 179.1282 151.6780 0.2743 0.6417 1.0898 2.0031 0.4870 2.5859 0.6175 1.1177 0.6588 2.4220 0.5841 1.0498 1.6234 0.4971 1.4160 2.4203 0.2638 1.1720 2.1835 4.4891 0.7193 3.2082 1.5618 2.0641 2.2941 4.9149 0.2579 1.5559 3.0346 9.7562 1.4464 5.8032 9.6342 1.3858 2.5457 1.5573 5.0377 4.9911 1.6125 0.6084 11.5833 3.6397 13.5831 7.0443 4.9453 8.2692 14.5776 7.7043 9.0477 17.0255 16.9928 10.6842 17.2412 11.1412 6.0810 11.0892 5.6167 21.7468 4.7672 10.8410 5.3032 3.9723 91.0255 138.0780 52.9861 74.2996 41.7989 65.8107 98.0462 84.0405 71.8695 36.7448 36.4396 102.9593 85.7015 0.7330 0.7487 0.7449 0.7500 0.6746 0.7061 0.5829 0.1997 0.7274 0.5214 0.7046 0.1531 0.2316 0.3014 0.5534 0.7394 0.6927 0.5428 0.3196 0.3325 0.6758 0.3764 0.3326 0.2199 0.2822 0.6060 0.4165 0.4529 0.2407 0.3706 0.5632 0.7464 0.1466 0.2151 0.4037 0.2391 0.1910 0.1450 0.1628 0.6807 0.6955 0.7493 0.7304 0.4025 0.2970 0.1882 0.5203 0.3130 0.6677 0.6323 0.7498 0.5035 0.5520 0.5561 0.5895 0.1774 0.5924 0.1478 0.4628 0.0934 0.7051 0.7264 0.1604 0.0157 0.4376 0.7385 0.1793 0.7242 0.2138 0.3003 0.2382 0.1627 0.6707 0.2865 0.2839 0.8459 0.8563 0.8538 0.8571 0.8057 0.8278 0.7365 0.3329 0.8422 0.6855 0.8267 0.2656 0.3761 0.4632 0.7125 0.8502 0.8184 0.7037 0.4844 0.4991 0.8065 0.5469 0.4992 0.3605 0.4402 0.7547 0.5881 0.6234 0.3880 0.5407 0.7206 0.8548 0.2557 0.3540 0.5752 0.3859 0.3208 0.2533 0.2800 0.8100 0.8204 0.8567 0.8442 0.5740 0.4579 0.3168 0.6844 0.4768 0.8007 0.7747 0.8570 0.6697 0.7114 0.7147 0.7417 0.3013 0.7440 0.2576 0.6328 0.1708 0.8271 0.8415 0.2764 0.0309 0.6088 0.8496 0.3041 0.8400 0.3523 0.4618 0.3847 0.2799 0.8029 0.4454 0.4422 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 6 6 7 1 7 6 7 6 1 6 6 6 7 1 6 7 7 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 1.00783 14.00307 12.00000 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 810.66421 5990.36648 6669.09002 0.99997 -0.00743 0.00147 0.00744 0.99995 -0.00611 -0.00142 0.00612 0.99998 1 0.10684 0.01446 0.01299 2.22625 0.30127 0.27061 33.58 64.53 84.39 123.04 128.71 257.27 314.52 391.85 460.88 478.49 521.81 535.88 552.65 725.01 768.47 915.28 918.44 1015.55 1028.55 1064.32 1099.50 1122.42 1165.60 1294.59 1300.54 1358.52 1453.94 1478.61 1487.07 1548.58 1585.58 1613.60 1639.21 1689.80 1691.65 1697.94 1732.96 1805.29 1811.72 1859.91 1953.62 1988.26 2016.88 2035.50 2052.31 2131.28 2158.92 2211.69 2221.81 2272.05 2312.76 2329.71 2330.77 2338.35 2377.82 2423.64 2455.56 2496.27 2554.22 2559.42 2616.77 2645.92 4609.89 4650.31 4735.59 4751.37 4752.23 4787.94 4855.50 4986.71 5001.29 5308.27 5399.44 5604.23 5613.67 0.247582 0.259668 0.260612 0.206751 -636.774831 -636.762745 -636.761801 -636.815662 1.806507D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE Cc1[nH]nc(n1)[C@@H](Cc2c[nH]cn2)[NH3+] C48630515 RHF 6-31G(d) (6D,10F) C1 193.120170 |X|Y|Z| 22.017629 10.313999 56.919607 23.468563 12 6 7 7 5 |36.858105| |12.764166|36.858105| |7.621278|14.310127|53.358707| |6.704192|9.044361|26.047554|0.500000| |5.247242|8.678116|19.318045|0.259849|53.358707| |5.381923|9.180224|12.660228|0.176571|20.059094|36.858105| |7.616017|14.556652|12.052171|0.169544|11.634913|14.184817|53.358707| |3.859823|5.405324|7.403759|0.120314|10.624807|12.713301|10.389898|36.858105| |3.621404|4.833665|6.368859|0.106273|8.307544|8.952986|9.153719|17.614208|0.500000| |3.463124|4.486805|5.837664|0.098864|7.329492|7.514941|8.322810|12.420401|0.245581|36.858105| |2.745266|3.351268|4.437162|0.078496|5.382279|4.929759|5.763218|7.549385|0.195013|12.684947|36.858105| |2.448100|2.861169|3.710344|0.066824|4.280121|3.805498|4.790235|5.094132|0.141454|7.371066|14.121713|36.858105| |2.118772|2.445887|3.245703|0.059539|3.740643|3.185054|3.955978|4.165295|0.118189|5.225512|8.801023|13.889991|53.358707| |1.932479|2.189519|2.896432|0.053660|3.275807|2.745832|3.481899|3.437435|0.098253|4.154999|6.084143|8.990702|26.040783|0.500000| |2.130486|2.502055|3.411373|0.062737|4.041127|3.376338|4.015762|4.573606|0.128560|5.348079|8.916137|8.710472|19.389331|0.253836|36.858105| |2.444546|2.966544|4.093024|0.073991|5.051254|4.315220|4.870891|6.446896|0.172175|7.616144|13.817924|8.551040|11.923789|0.169189|14.704091|53.358707| |3.208232|4.280519|6.518021|0.113389|9.757595|7.858919|6.990860|12.670990|0.254341|7.677839|6.354537|4.398344|5.393401|0.091369|4.760188|9.458894|53.358707| |3.226990|4.300508|6.870100|0.121827|10.502585|7.379593|6.670464|9.135318|0.180768|6.860412|5.496504|3.961147|4.867644|0.083809|4.210823|7.959254|25.675231|0.500000| |3.161006|4.183501|6.573428|0.116792|9.763964|7.090953|6.536588|9.091648|0.225708|5.655588|4.933474|3.696060|4.674652|0.081340|4.086657|7.443508|25.703370|0.327411|0.500000| |2.781510|3.543384|5.201569|0.093047|7.058501|5.755005|5.746718|9.201383|0.218993|7.382733|7.499875|5.007345|6.424010|0.105920|6.177048|13.757605|25.241623|0.318667|0.315717|0.500000| |17.575603|8.980012|8.423496|0.156205|6.251282|4.758692|8.803249|3.573474|0.091595|3.389113|2.690325|2.428832|2.845027|0.053157|2.079941|3.226424|4.070342|0.084852|0.080139|0.073120|0.500000| |17.622208|9.010202|7.900704|0.142005|6.086157|4.848987|9.521823|3.675039|0.099763|3.317644|2.686842|2.436989|2.869914|0.053709|2.098734|3.240795|4.096622|0.082012|0.082788|0.073645|0.301615|0.500000| |17.597787|8.904017|9.720954|0.201443|6.542513|4.557545|7.738384|3.373986|0.088515|2.995691|2.440268|2.183276|2.620727|0.049059|1.953704|3.029305|4.004808|0.082988|0.082201|0.071104|0.300666|0.300085|0.500000| |3.779395|4.780311|5.763162|0.096970|6.694077|7.046906|9.328961|8.972733|0.211046|17.608282|8.908992|6.879021|6.412706|0.108426|4.467102|7.676589|7.629738|0.142833|0.126546|0.147105|0.104201|0.102642|0.088182|0.500000| |3.420664|4.398295|5.933924|0.102088|7.415802|6.859174|7.582982|8.874093|0.174027|17.508385|8.884564|6.006412|6.222494|0.103955|4.741251|8.808684|9.604600|0.204796|0.144584|0.184705|0.095372|0.088366|0.082994|0.303870|0.500000| |2.448039|2.795614|3.541744|0.063949|3.963229|3.524722|4.660868|4.410246|0.122966|6.239530|8.608223|17.831044|12.100955|0.208745|5.948086|7.905156|5.039990|0.094693|0.088593|0.111597|0.068286|0.068378|0.060228|0.185315|0.146777|0.500000| |1.931495|2.242289|3.092101|0.057672|3.629502|2.942566|3.516211|3.816835|0.108039|4.187528|5.992783|5.931557|12.238348|0.211137|17.805968|12.304190|5.654112|0.103925|0.103375|0.147587|0.052277|0.052856|0.049784|0.099735|0.106901|0.126575|0.500000| 636.180361 -3238.594813 1168.590920 -85.786181 -1519.609713 882.587298 -637.022415 2.001324 4056000000000000 42015C295BD7FFFD 419592D76FA68633 40DDC3FFFFFFFFFF 4044000000000000 41E908F3B8DFFFFE