Version2.5 2022-11-16T21:35:10Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 09-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=C(NC(N)=N1)C1=CCCC1 RHF 6-31G(d) (6D,7F) CC1=C(NC(N)=N1)C1=CCCC1 C1[X(C9H13N3)] 69 C1 206 CC1=C(NC(N)=N1)C1=CCCC1 Cc1nc([nH]c1C1=CCCC1)N Cc1nc(N)[nH]c1C2=CCCC2 InChIKey=WHPAUWWXSQYKIP-UHFFFAOYSA-N InChI=1S/C9H13N3/c1-6-8(12-9(10)11-6)7-4-2-3-5-7/h4H,2-3,5H2,1H3,(H3,10,11,12) InChI=1/C9H13N3/c1-6-8(12-9(10)11-6)7-4-2-3-5-7/h4H,2-3,5H2,1H3,(H3,10,11,12)/f/h12H,10H2 CC1=C(NC(N)=N1)C1=CCCC1 C01[X(C9H13N3)] 69 C1 206 CC1=C(NC(N)=N1)C1=CCCC1 N[C@@H]1N[C@H]([C@H](N1)C1CCCC1)C C[C@@H]1N[C@@H](N)N[C@@H]1C2CCCC2 InChIKey=UCZJIIPWVDVNRF-CNUIFLNQSA-N InChI=1S/C9H19N3/c1-6-8(12-9(10)11-6)7-4-2-3-5-7/h6-9,11-12H,2-5,10H2,1H3/t6-,8-,9+/m0/s1 InChI=1/C9H19N3/c1-6-8(12-9(10)11-6)7-4-2-3-5-7/h6-9,11-12H,2-5,10H2,1H3/t6-,8-,9+/m0/s1 5.112181487365D+02 -2.569902686137D+03 687.7417453466 -511.7226096 1-A 2443.8277 44 162 206 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163.11095 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 43.6437 97.9239 110.6838 162.5928 167.3475 224.9462 265.7603 273.9368 287.3479 327.9396 402.6537 424.9444 481.0288 520.3946 589.3846 671.0858 696.1606 758.1553 766.6846 819.2424 881.4009 901.6457 913.8994 943.8770 980.2352 996.8498 1036.3149 1061.6368 1091.0508 1130.8591 1157.1228 1171.3488 1176.8521 1249.0159 1257.8765 1266.6152 1334.3451 1353.7861 1386.5615 1402.0202 1409.0926 1467.2144 1477.6276 1492.8153 1529.7274 1572.3236 1627.8002 1631.0889 1635.4871 1640.9012 1661.8656 1668.6883 1754.6665 1803.6609 1839.7297 1870.9582 3183.8703 3193.6562 3205.9879 3212.4980 3224.8686 3237.2024 3261.2691 3269.7299 3295.4704 3385.9057 3767.0268 3869.4701 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0.2476 0.7915 18.1174 45.3073 5.2515 2.5123 8.2923 1.8956 46.2712 100.4379 4.3885 27.0879 9.2913 1.1695 13.8928 79.3592 15.5533 5.1664 189.8630 45.2114 7.6460 1.7780 7.5377 5.2462 11.5479 12.4986 1.7799 3.4414 2.2654 5.6425 11.2679 18.4864 5.8710 4.2889 2.8998 7.4080 1.0039 43.8916 6.0429 4.2117 1.6550 19.6672 31.6046 4.3678 0.2778 10.8758 1.7406 2.7835 51.6155 202.1455 30.1225 252.9809 13.5042 63.3647 50.6276 38.2374 12.7593 38.9247 87.4476 27.5754 69.7045 24.8617 13.3096 22.9751 32.4971 66.8825 2.7115 1.0027 1.1158 0.2886 0.7530 1.2845 1.9612 0.7695 1.3918 6.0857 2.1166 1.3478 2.1896 3.2460 2.8447 8.7991 0.6897 4.1271 1.1336 1.6199 3.0125 3.6207 7.0089 10.2776 3.0787 6.5117 5.7392 14.7612 1.0285 8.2337 15.2138 2.0206 2.9513 2.6809 16.3595 2.7035 6.7536 13.9933 6.6207 8.5370 42.7543 5.2525 14.2510 8.1532 40.3140 42.2371 13.3762 28.5839 33.6908 22.0300 28.0555 15.3411 97.4350 96.5205 57.9793 277.0166 169.9749 75.7746 152.4912 59.3325 115.9673 177.1574 98.7286 110.4855 49.3069 67.0141 162.6512 71.0597 50.6227 0.6614 0.7461 0.6703 0.5890 0.5519 0.7212 0.6768 0.5482 0.4378 0.5143 0.1139 0.5326 0.7499 0.5199 0.5636 0.3491 0.7049 0.7500 0.6468 0.6153 0.5676 0.6817 0.2871 0.2105 0.1992 0.7410 0.5152 0.3344 0.3331 0.7492 0.1664 0.7468 0.3694 0.5607 0.1893 0.2777 0.5933 0.7307 0.7498 0.4110 0.4424 0.6893 0.2216 0.3005 0.3442 0.5977 0.7235 0.7017 0.5422 0.6541 0.4010 0.5212 0.2275 0.3189 0.3613 0.2657 0.2265 0.2594 0.0762 0.6229 0.7339 0.0711 0.6767 0.6283 0.6998 0.3172 0.1510 0.7457 0.3159 0.7962 0.8546 0.8026 0.7414 0.7113 0.8381 0.8072 0.7082 0.6090 0.6793 0.2045 0.6951 0.8571 0.6841 0.7209 0.5175 0.8269 0.8571 0.7855 0.7619 0.7242 0.8107 0.4461 0.3478 0.3322 0.8513 0.6801 0.5012 0.4997 0.8566 0.2853 0.8551 0.5395 0.7185 0.3183 0.4347 0.7448 0.8444 0.8570 0.5826 0.6134 0.8161 0.3628 0.4621 0.5121 0.7482 0.8396 0.8247 0.7031 0.7909 0.5725 0.6852 0.3707 0.4836 0.5308 0.4199 0.3694 0.4120 0.1417 0.7676 0.8465 0.1328 0.8072 0.7717 0.8234 0.4816 0.2624 0.8543 0.4801 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 6 6 7 6 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 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 940.53438 3139.54405 3912.58775 1.00000 0.00210 -0.00142 -0.00209 0.99998 0.00554 0.00144 -0.00554 0.99998 1 0.09209 0.02759 0.02214 1.91885 0.57484 0.46127 62.79 140.89 159.25 233.93 240.78 323.65 382.37 394.13 413.43 471.83 579.33 611.40 692.09 748.73 847.99 965.54 1001.62 1090.82 1103.09 1178.71 1268.14 1297.27 1314.90 1358.03 1410.34 1434.24 1491.03 1527.46 1569.78 1627.05 1664.84 1685.31 1693.23 1797.06 1809.80 1822.38 1919.83 1947.80 1994.95 2017.19 2027.37 2110.99 2125.98 2147.83 2200.94 2262.22 2342.04 2346.77 2353.10 2360.89 2391.05 2400.87 2524.57 2595.07 2646.96 2691.89 4580.88 4594.96 4612.70 4622.07 4639.87 4657.61 4692.24 4704.41 4741.45 4871.56 5419.91 5567.30 5624.08 0.229832 0.240742 0.241686 0.192704 -511.492777 -511.481868 -511.480924 -511.529906 1.642864D-04 MUNgauss RevisionA2.1 retrievium 16-Nov-2022 GDB_13 Smiles: CC1=C(NC(N)=N1)C1=CCCC1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 41.988889 23.799798 10.691583 22.025032 10 6 7 8 2 |36.858105| |12.738346|36.858105| |7.385849|14.076969|36.858105| |5.213699|8.746150|13.613055|53.358707| |5.378308|8.956144|8.651039|19.271475|36.858105| |3.944778|5.472504|5.398817|10.885777|13.753783|53.358707| |7.651383|13.784720|8.476350|11.835594|14.794233|10.890210|53.358707| |5.737711|7.355985|13.021584|10.373758|5.295553|5.351272|7.020304|36.858105| |5.444329|5.834310|7.630476|7.036195|4.084251|4.355919|5.715201|14.369470|36.858105| |3.918137|4.070225|5.034854|5.379446|3.203663|3.611001|4.366574|8.067933|12.632411|36.858105| |3.444509|3.827798|5.004167|5.794291|3.310865|3.793745|4.289052|7.928845|7.990426|12.346633|36.858105| |4.095516|4.958185|7.300694|8.325476|4.350560|4.769239|5.451085|12.530800|8.117993|7.773670|12.360341|36.858105| |17.534075|8.898810|5.935182|6.148679|4.760199|4.986595|8.913741|4.854551|4.912579|3.602837|3.114138|3.543765|0.500000| |17.569421|8.967283|5.732794|6.160463|4.937907|5.163254|9.662569|4.571450|4.273709|3.318901|3.008531|3.559288|0.302520|0.500000| |17.593662|8.889556|6.887412|6.388564|4.474610|4.620515|7.672268|6.334795|6.536698|4.635021|3.865560|4.473689|0.301042|0.300343|0.500000| |4.158458|6.088520|8.904150|26.097733|9.161623|9.712384|8.304792|6.796339|4.778231|3.867554|4.390981|6.231593|0.103806|0.102014|0.107995|0.500000| |3.482813|4.664809|4.841819|9.754570|9.486532|25.938787|8.359148|3.717459|3.005562|2.561826|2.762986|3.499065|0.088631|0.094262|0.085884|0.193661|0.500000| |3.834122|5.007858|4.575436|8.090496|9.670005|25.959894|10.402091|3.422131|2.881455|2.407382|2.482231|3.039732|0.100596|0.105970|0.090197|0.145889|0.322249|0.500000| |6.110280|5.935204|6.727790|6.327034|3.926326|4.208181|5.760374|8.949480|17.725355|8.371082|5.584545|5.628610|0.164123|0.127647|0.206736|0.116917|0.079070|0.078866|0.500000| |3.420326|3.505767|4.177982|4.673386|2.855199|3.294555|3.883885|5.962194|8.765985|17.542460|8.666090|5.698717|0.090848|0.081219|0.109354|0.094961|0.064724|0.061434|0.202171|0.500000| |3.822705|3.767860|4.393844|4.731367|2.918516|3.317194|4.066153|6.364479|8.859422|17.493282|8.685315|6.298604|0.096696|0.092137|0.130005|0.092842|0.065671|0.062324|0.193783|0.303493|0.500000| |3.078811|3.463825|4.485314|5.505705|3.158539|3.707065|4.008856|6.478061|6.528025|8.822131|17.556179|8.822637|0.079346|0.074950|0.093109|0.120989|0.075086|0.067066|0.137385|0.224555|0.175558|0.500000| |3.035396|3.286103|4.079809|4.889389|2.898849|3.399471|3.778105|5.761380|5.786512|8.643946|17.576499|8.661125|0.076230|0.075761|0.094661|0.102630|0.069697|0.062502|0.123146|0.189603|0.219525|0.302822|0.500000| |4.048942|4.756601|6.419959|7.474819|4.150400|4.596209|5.310970|8.864708|6.381125|6.288599|8.670077|17.506798|0.094815|0.101399|0.124071|0.148763|0.095329|0.082616|0.133225|0.130948|0.162561|0.175346|0.219279|0.500000| |3.616405|4.528968|6.599660|9.001203|4.536239|5.146222|5.336398|8.700915|5.989948|5.701011|8.688922|17.529233|0.088740|0.088982|0.104728|0.211582|0.107560|0.088909|0.127162|0.129805|0.131138|0.225074|0.190316|0.303868|0.500000| 511.218555 -2569.903924 930.603248 -71.382284 -1199.464405 687.741795 -511.722610 2.000986 404BFFFFFFFFFFFE 41A23BA313FFFFFF 413A854A4BA2E8B9 40D4404000000002 C02BFFFFFFFFFFFB 418CF53DE8000000