Version2.5 2022-11-23T20:47:10Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 10-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=CCNC(=N)C(C)=CC1N RHF 6-31G(d) (6D,7F) CC1=CCNC(=N)C(C)=CC1N C1[X(C9H15N3)] 75 C1 210 CC1=CCNC(=N)C(C)=CC1N CC1=CCNC(=N)C(=CC1N)C CC1=CCNC(=N)C(=CC1N)C InChIKey=HSFDEKBYKRARCY-UHFFFAOYSA-N InChI=1S/C9H15N3/c1-6-3-4-12-9(11)7(2)5-8(6)10/h3,5,8H,4,10H2,1-2H3,(H2,11,12) InChI=1/C9H15N3/c1-6-3-4-12-9(11)7(2)5-8(6)10/h3,5,8H,4,10H2,1-2H3,(H2,11,12)/f/h11-12H CC1=CCNC(=N)C(C)=CC1N C01[X(C9H15N3)] 75 C1 210 CC1=CCNC(=N)C(C)=CC1N C[C@H]1CCN[C@H]([C@@H](C[C@H]1N)C)N C[C@H]1CCN[C@@H](N)[C@H](C)C[C@H]1N InChIKey=RQZULXDXRVAPNY-JQCXWYLXSA-N InChI=1S/C9H21N3/c1-6-3-4-12-9(11)7(2)5-8(6)10/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8+,9+/m0/s1 InChI=1/C9H21N3/c1-6-3-4-12-9(11)7(2)5-8(6)10/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8+,9+/m0/s1 5.123157826001D+02 -2.671717485789D+03 737.4120736501 -512.8246206 1-A 1972.2542 45 165 210 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1.6757 1.6803 2.4757 2.1886 12.0103 13.6104 15.1399 6.3885 6.2458 6.3132 6.5075 6.7726 6.9110 6.9449 6.9976 7.0694 7.0863 7.1101 8.5501 8.7889 9.3197 9.1879 1.7563 0.4591 1.2153 0.3370 0.5186 3.2846 0.7514 4.6706 6.4612 3.7096 2.7140 8.0219 24.6052 9.6725 4.5635 6.3670 8.7880 7.2154 6.5887 1.7625 5.7869 17.9262 23.0194 12.8864 9.4428 11.6606 105.3672 37.9129 39.0632 69.4071 89.2401 35.6189 2.8462 7.7581 17.5333 5.3814 9.6625 18.2440 37.9366 33.4125 3.3638 0.8759 49.7672 2.5295 32.1622 14.1256 21.5685 1.9580 2.2234 4.2544 4.8814 7.6685 3.9758 10.4203 5.7480 147.0098 65.0880 48.4851 1.4568 123.5412 44.6089 67.6993 34.6742 53.3972 36.2091 25.3304 26.4512 18.6518 10.6659 47.8811 35.6106 0.9335 0.4504 4.0336 78.9348 3.7935 1.2268 1.3176 0.3575 0.6508 1.0639 2.2340 2.9892 1.2021 2.5206 2.3287 0.6220 1.2841 1.6771 1.0656 3.9438 3.3725 2.5165 14.6117 3.7280 7.7079 4.5028 2.1226 5.9389 3.1996 3.4667 1.9442 3.8192 6.3067 3.4484 1.7968 4.0360 2.0268 3.4130 1.5196 1.4495 10.3302 3.8962 4.9921 1.6033 6.6433 5.8683 2.4921 4.9411 11.0912 3.2057 18.7818 4.3860 12.3457 11.0756 17.0936 16.6543 20.3690 12.9007 16.6421 5.0887 6.5426 18.9052 16.3959 102.0409 37.8477 158.8805 124.6219 128.6179 77.8758 76.6552 70.5749 42.4099 59.9002 115.6251 114.4154 137.7357 122.0641 100.0370 21.2348 0.6876 0.7499 0.7418 0.6244 0.4361 0.7498 0.4875 0.7227 0.7322 0.7151 0.6897 0.7500 0.7495 0.6569 0.7456 0.0810 0.7488 0.7484 0.0435 0.7495 0.1908 0.5233 0.5931 0.7000 0.7037 0.6954 0.5430 0.2445 0.4376 0.3545 0.7485 0.6878 0.7430 0.7444 0.5194 0.3996 0.3975 0.6909 0.7473 0.6453 0.7030 0.3074 0.2520 0.2915 0.7472 0.7476 0.3522 0.7384 0.6034 0.7386 0.7478 0.7397 0.6391 0.6993 0.7386 0.5259 0.7445 0.3232 0.3667 0.2533 0.5047 0.0714 0.0429 0.1372 0.7493 0.7151 0.7461 0.7408 0.6143 0.3231 0.3230 0.1252 0.3206 0.7500 0.1798 0.8149 0.8571 0.8518 0.7688 0.6073 0.8570 0.6555 0.8391 0.8454 0.8339 0.8164 0.8571 0.8568 0.7929 0.8542 0.1498 0.8564 0.8561 0.0833 0.8568 0.3205 0.6871 0.7446 0.8235 0.8261 0.8204 0.7039 0.3929 0.6088 0.5234 0.8561 0.8151 0.8525 0.8535 0.6837 0.5710 0.5689 0.8172 0.8554 0.7844 0.8256 0.4703 0.4025 0.4514 0.8553 0.8556 0.5210 0.8495 0.7527 0.8497 0.8557 0.8504 0.7798 0.8231 0.8497 0.6893 0.8536 0.4885 0.5366 0.4042 0.6708 0.1332 0.0823 0.2412 0.8567 0.8339 0.8546 0.8511 0.7611 0.4884 0.4883 0.2226 0.4855 0.8571 0.3048 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 6 6 7 6 7 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1435.24183 2157.89096 2582.20164 0.99967 0.02355 0.01008 -0.02347 0.99969 -0.00804 -0.01026 0.00780 0.99992 1 0.06035 0.04014 0.03354 1.25745 0.83634 0.69892 95.61 135.84 257.62 291.85 318.70 324.15 362.74 403.53 452.99 469.28 485.74 525.62 552.19 590.46 704.67 774.98 870.07 928.20 989.44 1094.43 1120.94 1200.25 1280.32 1315.94 1372.56 1395.23 1460.65 1487.98 1499.34 1548.66 1560.66 1638.76 1680.47 1693.19 1700.65 1708.30 1734.82 1787.91 1861.68 1868.56 1958.77 2018.00 2094.99 2156.71 2189.24 2193.24 2234.21 2255.17 2259.55 2271.92 2331.99 2344.20 2353.55 2356.90 2361.30 2457.27 2618.48 2683.76 2732.86 2761.32 4552.77 4586.97 4621.64 4642.20 4649.51 4686.48 4708.77 4728.93 4746.30 4779.45 4787.38 5346.84 5359.39 5471.13 5477.88 0.255441 0.266733 0.267677 0.219028 -512.569179 -512.557888 -512.556944 -512.605593 1.631695D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1=CCNC(=N)C(C)=CC1N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 24.520045 31.784236 18.993473 24.553447 8 6 7 7 1 |36.858105| |12.592447|36.858105| |7.746837|14.372348|36.858105| |4.857666|7.425546|12.585216|36.858105| |4.244689|6.317902|7.623515|13.120042|53.358707| |4.252230|5.931103|6.409721|7.867701|18.530119|36.858105| |3.715132|4.712275|5.272823|6.245850|11.002463|15.152899|53.358707| |4.429428|5.885720|5.302477|5.436433|10.503474|12.710725|10.945662|36.858105| |3.437653|4.089860|3.789476|3.911567|6.961594|7.482556|9.047698|12.636069|36.858105| |5.413405|7.328218|5.610953|5.141166|8.774148|7.683669|7.398660|14.348169|7.688074|36.858105| |7.499620|12.420240|7.437203|5.936449|8.664809|6.098680|6.135814|7.344173|4.813808|12.457206|36.858105| |5.205607|7.677155|6.248259|5.954770|8.926293|5.346774|5.413829|5.783233|4.097782|7.724402|12.967448|53.358707| |17.593185|8.809658|7.383330|4.663607|5.279216|3.863365|4.814032|3.807735|3.058540|4.316719|5.463023|5.759413|0.500000| |17.517747|8.857567|5.983834|4.188903|5.323207|4.183556|5.076958|4.629211|3.706971|5.700169|6.845572|6.267923|0.301633|0.500000| |17.509330|8.816064|5.999334|4.154259|5.036072|3.597881|4.272465|3.813050|3.048117|4.753237|6.784767|7.009421|0.300928|0.302691|0.500000| |7.349276|9.280663|17.658129|8.714132|7.623092|5.023600|6.215648|4.231047|3.249656|4.381724|5.438208|6.405987|0.235610|0.156701|0.158769|0.500000| |4.220757|5.712959|8.993827|17.573348|12.459705|6.957747|8.920452|4.694688|3.619046|4.242292|4.578819|6.065209|0.118669|0.104007|0.100006|0.225465|0.500000| |4.265882|6.079407|8.855427|17.558510|12.610819|5.748513|6.455018|4.414217|3.340260|4.353702|5.209788|8.038156|0.114417|0.101047|0.107270|0.195807|0.305363|0.500000| |4.261514|6.412176|6.841402|9.486134|25.979291|9.536372|8.203901|7.652263|5.013489|7.249773|7.537965|12.448235|0.104525|0.108521|0.106854|0.138946|0.182939|0.233098|0.500000| |3.445966|4.331711|5.191134|6.699741|10.684763|10.190375|25.782587|5.874787|4.974110|4.439218|3.986230|5.009291|0.093753|0.093491|0.081765|0.129492|0.221499|0.142242|0.156658|0.500000| |3.331973|3.831812|3.641636|3.710295|6.251872|6.823668|9.805847|8.924199|17.593088|6.005584|4.174733|4.785058|0.084489|0.101194|0.080855|0.089406|0.099212|0.087069|0.119066|0.146399|0.500000| |2.968364|3.542088|3.402675|3.692033|6.743164|6.759507|8.422545|8.873018|17.546388|5.949312|4.129141|5.163566|0.074571|0.086545|0.074483|0.081731|0.096001|0.089773|0.135588|0.135343|0.303534|0.500000| |3.321993|3.789982|3.383503|3.368284|5.701175|5.481186|6.644472|8.851029|17.579598|7.322608|4.617950|5.317323|0.081109|0.101694|0.083667|0.081631|0.085973|0.082065|0.118935|0.108412|0.299674|0.300302|0.500000| |4.759064|5.608898|4.363433|3.988299|6.484046|5.545947|5.950968|9.293588|7.270004|17.670188|8.695612|8.391063|0.106321|0.146473|0.121882|0.100392|0.095120|0.097768|0.147253|0.101315|0.157255|0.155982|0.232117|0.500000| |7.812310|9.104353|5.695769|4.516753|6.355230|4.631419|5.027321|5.684346|4.210994|9.147186|17.508124|12.370445|0.150851|0.210459|0.222907|0.128107|0.102741|0.114688|0.147869|0.091680|0.103291|0.100373|0.118905|0.236478|0.500000| |5.260052|7.197282|6.016448|5.468288|7.294640|4.364162|4.676073|4.512348|3.393302|5.705693|9.329181|25.852634|0.120689|0.123426|0.154085|0.131772|0.116189|0.160991|0.188245|0.090719|0.083483|0.087971|0.090806|0.135400|0.221934|0.500000| |4.331967|5.687160|4.737379|4.658390|7.315383|4.677302|4.867908|5.393775|4.069450|7.219031|9.332607|25.852491|0.099336|0.111891|0.122068|0.105154|0.102719|0.129233|0.202331|0.091239|0.094833|0.106500|0.111600|0.178361|0.223376|0.327549|0.500000| 512.316094 -2671.718360 981.196267 -72.030745 -1250.236745 737.412127 -512.824618 2.000993 3CCFFFFFFFFFFFFD 4199436D97FFFFF9 4131F70F5B05B056 40B20B0000000000 BFF0000000000000 4137E99800000000