Version2.5 2022-11-16T15:10:09Z 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=C2C3CCC3CNC2=NN1 RHF 6-31G(d) (6D,7F) CC1=C2C3CCC3CNC2=NN1 C1[X(C9H13N3)] 69 C1 206 CC1=C2C3CCC3CNC2=NN1 Cc1[nH]nc2c1C1CCC1CN2 Cc1[nH]nc2NCC3CCC3c12 InChIKey=KBSCNHRFYWGIKI-UHFFFAOYSA-N InChI=1S/C9H13N3/c1-5-8-7-3-2-6(7)4-10-9(8)12-11-5/h6-7H,2-4H2,1H3,(H2,10,11,12) InChI=1/C9H13N3/c1-5-8-7-3-2-6(7)4-10-9(8)12-11-5/h6-7H,2-4H2,1H3,(H2,10,11,12)/f/h10-11H CC1=C2C3CCC3CNC2=NN1 C01[X(C9H13N3)] 69 C1 206 CC1=C2C3CCC3CNC2=NN1 C[C@@H]1NN[C@H]2[C@H]1[C@H]1CC[C@H]1CN2 C[C@@H]1NN[C@@H]2NC[C@@H]3CC[C@@H]3[C@@H]12 InChIKey=KCRKCZPCMVKDKZ-XRBOHMRVSA-N InChI=1S/C9H17N3/c1-5-8-7-3-2-6(7)4-10-9(8)12-11-5/h5-12H,2-4H2,1H3/t5-,6-,7-,8+,9-/m0/s1 InChI=1/C9H17N3/c1-5-8-7-3-2-6(7)4-10-9(8)12-11-5/h5-12H,2-4H2,1H3/t5-,6-,7-,8+,9-/m0/s1 5.112396777813D+02 -2.654954364530D+03 730.1856645337 -511.6802425 1-A 1869.8652 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| 50.9339 83.6670 137.2932 191.7355 229.9301 247.1860 342.4729 368.1504 408.2321 450.9725 502.4210 522.1405 605.0594 643.4745 687.3919 710.5271 765.3626 781.9318 818.4786 847.0677 911.2448 966.2034 988.2844 1018.4367 1033.5254 1079.1136 1087.5174 1100.7082 1160.4643 1171.1812 1190.9866 1217.2387 1235.8885 1261.8352 1313.0322 1348.5767 1353.6283 1374.5931 1399.8524 1411.0678 1415.1279 1440.6302 1462.1901 1495.5366 1527.9391 1561.6653 1580.9428 1603.3236 1626.7558 1629.5482 1631.4875 1652.1485 1658.0312 1678.0598 1734.2970 1831.8159 3145.8034 3207.1959 3209.7079 3223.2561 3230.9936 3241.4470 3247.3924 3260.6708 3271.9775 3295.7504 3297.8781 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1.8274 2.5303 2.0926 3.1951 8.5175 37.3773 2.7056 53.5487 15.5913 6.8926 5.1747 65.4130 0.7278 10.1140 29.7371 1.9204 5.7031 18.7803 43.2584 3.4503 5.2915 2.2234 0.9323 21.9605 4.2970 2.5000 1.0743 3.7244 1.9053 3.6837 10.5600 28.1497 4.6448 9.6825 4.8135 5.5737 13.5700 24.2511 28.4972 22.1953 6.2281 1.4044 27.7086 6.7113 1.9194 28.2078 18.4701 4.3852 11.3782 4.9993 6.4210 53.0672 26.5275 164.9095 86.1682 32.4171 16.8271 53.3217 77.9289 37.8327 86.7502 23.3965 17.7850 64.1351 17.6782 16.7542 117.8936 0.5165 0.8913 1.0882 1.1026 1.0741 0.6886 0.4154 0.3888 2.2463 1.7625 2.2491 0.4888 4.0397 0.8343 15.0893 1.0994 5.1264 4.1871 3.2845 0.8982 5.1104 4.8637 0.8306 14.3570 9.1726 5.3106 5.5929 3.7840 1.4364 3.3037 1.8592 2.4186 2.3011 7.0763 4.8474 7.1098 4.7947 9.1252 2.1891 9.3167 10.2792 6.4929 2.0351 5.4721 5.6783 5.8782 15.4865 14.6537 33.8023 4.2327 22.1064 10.2812 8.4785 5.0767 20.9860 1.7237 96.0679 154.2374 45.5277 46.2265 71.5446 161.1611 220.9693 94.6846 67.7312 50.5241 46.9262 102.9919 101.2827 0.6687 0.7467 0.7171 0.6143 0.6623 0.4880 0.7445 0.7014 0.4719 0.6025 0.6525 0.5093 0.4193 0.5398 0.0747 0.5641 0.4274 0.3339 0.0737 0.2036 0.4730 0.5028 0.7494 0.6127 0.3107 0.7475 0.3076 0.4348 0.6772 0.2438 0.3617 0.1681 0.1938 0.4678 0.6747 0.7267 0.3144 0.7410 0.6104 0.7188 0.7495 0.7190 0.7236 0.5432 0.6810 0.7493 0.3999 0.3507 0.7358 0.7419 0.7382 0.7327 0.7499 0.5874 0.1316 0.7140 0.2682 0.0483 0.7447 0.3516 0.7076 0.2178 0.1157 0.7394 0.6763 0.7256 0.7445 0.2713 0.2892 0.8015 0.8550 0.8352 0.7611 0.7969 0.6559 0.8535 0.8245 0.6412 0.7520 0.7897 0.6749 0.5908 0.7011 0.1390 0.7213 0.5989 0.5007 0.1373 0.3383 0.6423 0.6692 0.8567 0.7598 0.4741 0.8555 0.4704 0.6061 0.8076 0.3921 0.5313 0.2879 0.3246 0.6374 0.8058 0.8417 0.4784 0.8512 0.7581 0.8364 0.8568 0.8366 0.8396 0.7040 0.8102 0.8567 0.5713 0.5192 0.8478 0.8518 0.8494 0.8458 0.8571 0.7401 0.2327 0.8331 0.4230 0.0921 0.8536 0.5203 0.8287 0.3577 0.2074 0.8502 0.8069 0.8410 0.8535 0.4268 0.4487 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 6 6 6 6 6 7 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 1.00783 1162.78273 1968.14800 2793.08776 0.99908 0.04279 0.00294 -0.04276 0.99904 -0.00949 -0.00334 0.00936 0.99995 1 0.07449 0.04401 0.03101 1.55209 0.91697 0.64615 73.28 120.38 197.53 275.86 330.82 355.65 492.74 529.69 587.35 648.85 722.87 751.24 870.55 925.82 989.00 1022.29 1101.19 1125.03 1177.61 1218.74 1311.08 1390.15 1421.92 1465.30 1487.01 1552.60 1564.69 1583.67 1669.65 1685.07 1713.56 1751.33 1778.17 1815.50 1889.16 1940.30 1947.57 1977.73 2014.08 2030.21 2036.05 2072.75 2103.77 2151.74 2198.36 2246.89 2274.62 2306.83 2340.54 2344.56 2347.35 2377.07 2385.54 2414.35 2495.27 2635.57 4526.11 4614.44 4618.05 4637.55 4648.68 4663.72 4672.27 4691.38 4707.65 4741.85 4744.91 5495.33 5659.70 0.232219 0.241921 0.242865 0.196577 -511.448023 -511.438321 -511.437377 -511.483666 1.552541D-04 MUNgauss RevisionA2.1 retrievium 16-Nov-2022 GDB_13 Smiles: CC1=C2C3CCC3CNC2=NN1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 25.067374 32.790250 12.894701 21.966201 11 6 7 8 3 |36.858105| |12.725469|36.858105| |7.298713|13.923230|36.858105| |5.639339|7.241586|12.704979|36.858105| |4.736877|5.421357|7.362988|12.259424|36.858105| |3.689659|4.454595|6.229236|8.751032|12.344109|36.858105| |3.923419|4.938874|7.602014|12.211465|8.806660|12.327687|36.858105| |3.527930|4.623971|6.741604|7.225127|5.433449|7.196267|12.492401|36.858105| |3.831305|5.405560|7.744084|6.367946|5.037862|6.190958|7.755393|13.090274|53.358707| |5.184654|8.697205|13.437809|7.419378|5.402332|5.587321|6.743156|7.988946|18.722186|36.858105| |5.197834|8.475911|8.419840|5.179489|4.151663|4.131766|4.624678|5.329502|10.923644|14.682221|53.358707| |7.661373|14.213431|8.780093|5.213719|4.199612|3.814445|4.174212|4.326416|7.549042|9.137907|19.192745|53.358707| |17.551319|8.884482|5.656728|4.499890|3.775740|3.104788|3.362673|3.146672|4.634105|4.476638|6.458197|9.458863|0.500000| |17.543338|8.887911|5.903706|4.807309|4.498046|3.503480|3.513029|3.153230|4.721261|4.526534|6.311347|8.906575|0.301322|0.500000| |17.600005|8.943214|6.836402|6.242060|5.223088|3.852359|4.138964|3.537474|4.945276|4.662545|5.935427|7.730871|0.301559|0.301806|0.500000| |5.717714|6.466604|8.881602|17.547745|8.514048|6.211828|8.467890|5.771363|6.748195|5.712525|5.991682|6.318871|0.130663|0.130142|0.193695|0.500000| |4.190317|4.423378|5.492752|8.666218|17.550477|8.679624|6.981278|4.512904|5.479831|4.216719|4.635715|4.759575|0.095537|0.111207|0.134336|0.217579|0.500000| |5.139165|5.678987|6.880058|8.432497|17.585661|8.442398|6.174859|4.493720|6.211788|5.146277|5.707392|5.994259|0.110548|0.144996|0.151903|0.179770|0.300133|0.500000| |3.097337|3.566697|4.617737|6.150431|8.446302|17.568449|8.455775|5.752636|6.584392|4.283343|4.583256|4.266334|0.074128|0.082841|0.090591|0.138406|0.213493|0.179120|0.500000| |3.605784|4.490198|6.117527|6.946803|8.674695|17.596377|8.699009|6.928364|9.621977|6.129281|6.209130|5.505959|0.084675|0.097093|0.100215|0.140084|0.173101|0.212956|0.300256|0.500000| |3.451804|4.071947|5.629924|8.697026|7.043837|8.729701|17.553317|8.920676|7.674272|5.003489|5.096710|4.732230|0.084234|0.086034|0.103938|0.217584|0.184558|0.140841|0.215148|0.173838|0.500000| |3.458591|4.437569|6.092324|6.373159|4.573677|5.368797|8.893126|17.446791|12.245910|6.894832|6.811195|5.682827|0.088097|0.083999|0.097070|0.158673|0.110997|0.106862|0.126374|0.139658|0.220420|0.500000| |2.957065|3.699422|4.952107|5.379757|4.616068|6.496394|8.867207|17.563084|12.536953|5.794811|5.885421|4.837178|0.074276|0.075265|0.082481|0.125493|0.110996|0.108373|0.160754|0.179249|0.212173|0.301422|0.500000| |3.366635|4.567560|5.797835|4.821600|3.987890|4.764072|5.676869|9.175865|25.977964|9.549358|10.251480|6.836230|0.085826|0.085504|0.087778|0.111727|0.092415|0.103059|0.110709|0.150055|0.126638|0.213691|0.221454|0.500000| |6.826159|9.071059|6.070122|4.139928|3.506096|3.201527|3.429261|3.559193|6.003678|6.311325|12.798045|26.141976|0.192975|0.173143|0.139301|0.106309|0.083716|0.103337|0.075259|0.094165|0.081891|0.096861|0.084119|0.116302|0.500000| 511.239918 -2654.956248 973.252522 -71.402155 -1241.865963 730.185717 -511.680246 2.000861 4057000000000001 41A1241FE0000001 4138EEBA00000001 40F78F8000000000 400FFFFFFFFFFFF2 41B7FC3961FFFFFF