Version2.5 2023-01-02T17:26:04Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 25-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1NC2CC(=N)NC=C(C)C12 RHF 6-31G(d) (6D,7F) CC1NC2CC(=N)NC=C(C)C12 C1[X(C9H15N3)] 75 C1 210 CC1NC2CC(=N)NC=C(C)C12 CC1=CNC(=N)CC2C1C(N2)C CC1NC2CC(=N)NC=C(C)C12 InChIKey=YBONOKKUCUOGOX-UHFFFAOYSA-N InChI=1S/C9H15N3/c1-5-4-11-8(10)3-7-9(5)6(2)12-7/h4,6-7,9,12H,3H2,1-2H3,(H2,10,11) InChI=1/C9H15N3/c1-5-4-11-8(10)3-7-9(5)6(2)12-7/h4,6-7,9,12H,3H2,1-2H3,(H2,10,11)/f/h10-11H CC1NC2CC(=N)NC=C(C)C12 C01[X(C9H15N3)] 75 C1 210 CC1NC2CC(=N)NC=C(C)C12 N[C@@H]1NC[C@H]([C@@H]2[C@H](C1)N[C@@H]2C)C C[C@@H]1CN[C@@H](N)C[C@@H]2N[C@H](C)[C@H]12 InChIKey=VDLJYLZKVFLPFQ-ZEBDFXRSSA-N InChI=1S/C9H19N3/c1-5-4-11-8(10)3-7-9(5)6(2)12-7/h5-9,11-12H,3-4,10H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 InChI=1/C9H19N3/c1-5-4-11-8(10)3-7-9(5)6(2)12-7/h5-9,11-12H,3-4,10H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 5.123696284557D+02 -2.691086697856D+03 747.1205375608 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1.6358 1.6604 1.6709 1.7528 2.5754 11.9923 13.0475 6.3551 6.4055 6.2218 6.2877 6.5028 6.7700 6.7262 6.8741 6.9500 7.0141 7.0582 7.2246 8.6637 9.0153 9.4365 0.5592 0.4347 2.4253 1.4068 0.0709 0.0856 1.1027 2.2690 3.5707 7.5000 2.1429 56.8231 32.5153 36.8783 12.3352 9.8966 0.7761 17.2072 16.7701 9.8845 39.5701 1.3522 2.9307 134.5457 10.2902 23.8812 1.4192 13.0334 16.6352 1.9599 1.4442 6.9307 5.2506 32.9847 41.2757 10.7878 5.4545 12.1571 31.5918 52.8327 4.9754 4.4355 84.3200 54.7958 11.1191 3.1643 80.6734 33.5613 54.7179 3.0955 16.8286 162.4612 43.9010 6.1505 2.5267 4.4942 3.1029 10.9161 482.3679 43.1594 60.3569 82.0590 43.2647 38.5435 22.8767 43.2638 73.3688 41.6802 33.1532 13.8221 34.5618 32.3938 6.9406 1.2844 22.9776 1.7487 1.0839 1.9615 1.5478 0.3163 0.3608 0.4033 0.0504 1.1997 1.2675 3.9328 3.1039 3.3304 2.7852 2.5620 2.6543 6.8578 14.3653 2.2004 3.3611 11.1165 1.2686 1.3531 3.0041 7.6161 7.0061 0.8344 11.6551 1.9187 2.7458 2.9332 10.6204 0.9271 3.0581 5.8523 6.1104 6.0618 9.1081 6.8217 3.0544 4.9030 2.5830 3.3530 3.2666 3.7892 3.5789 6.5676 4.6933 8.6376 13.1002 10.8850 10.1656 8.1102 17.2978 14.6607 11.5656 27.8007 17.8280 28.9930 102.3757 79.3198 95.3687 120.9159 123.6174 82.6423 79.1845 135.2836 84.3409 62.5510 75.7418 26.7375 96.1478 158.8273 107.7776 87.8240 0.6464 0.7463 0.6917 0.6059 0.7460 0.4693 0.6631 0.7307 0.7434 0.7165 0.5524 0.7373 0.7438 0.2512 0.4518 0.7497 0.5824 0.0131 0.7487 0.5940 0.1676 0.5216 0.7438 0.7470 0.5507 0.6257 0.4195 0.6681 0.3585 0.5936 0.5436 0.5331 0.5022 0.3802 0.5330 0.2418 0.6419 0.7147 0.7110 0.6470 0.4729 0.7497 0.6616 0.3197 0.2652 0.6769 0.6788 0.5251 0.6439 0.4163 0.4798 0.7022 0.7291 0.7109 0.7189 0.6851 0.6682 0.3246 0.3594 0.2218 0.5083 0.4212 0.0479 0.0374 0.1405 0.6907 0.2160 0.7400 0.7430 0.4180 0.7429 0.3187 0.3449 0.3137 0.2256 0.7852 0.8547 0.8178 0.7546 0.8545 0.6388 0.7975 0.8444 0.8528 0.8348 0.7117 0.8488 0.8531 0.4015 0.6224 0.8569 0.7361 0.0258 0.8563 0.7453 0.2871 0.6856 0.8530 0.8552 0.7103 0.7697 0.5911 0.8010 0.5278 0.7450 0.7043 0.6954 0.6686 0.5509 0.6954 0.3895 0.7819 0.8336 0.8311 0.7857 0.6422 0.8569 0.7963 0.4845 0.4192 0.8073 0.8087 0.6886 0.7834 0.5879 0.6485 0.8251 0.8433 0.8310 0.8365 0.8131 0.8011 0.4901 0.5287 0.3631 0.6740 0.5927 0.0914 0.0721 0.2463 0.8171 0.3553 0.8506 0.8525 0.5895 0.8525 0.4833 0.5129 0.4775 0.3681 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 6 6 6 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 14.00307 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 1365.06241 2090.56502 2621.19770 0.99988 -0.01296 0.00792 0.01296 0.99992 -0.00023 -0.00791 0.00033 0.99997 1 0.06345 0.04143 0.03304 1.32209 0.86328 0.68852 81.64 131.69 190.63 241.19 305.15 342.46 403.22 483.28 499.68 537.66 580.34 637.44 676.98 687.59 725.26 821.95 931.45 978.71 1064.67 1185.63 1222.09 1252.83 1317.98 1379.04 1418.12 1432.77 1459.82 1493.62 1532.50 1615.48 1623.02 1670.29 1688.08 1743.57 1763.22 1780.86 1805.53 1832.17 1889.31 1921.67 1948.86 2026.48 2120.06 2135.64 2146.09 2183.90 2211.81 2221.28 2241.08 2262.74 2277.22 2292.45 2333.59 2339.06 2349.50 2359.32 2370.33 2393.22 2730.42 2753.56 4537.94 4553.82 4585.94 4607.17 4617.37 4648.60 4662.33 4681.07 4710.53 4744.14 4748.16 4823.85 5320.05 5423.48 5548.15 0.255336 0.266127 0.267072 0.219004 -512.576220 -512.565429 -512.564485 -512.612553 1.612209D-04 MUNgauss RevisionA2.1 retrievium 02-Jan-2023 GDB_13 Smiles: CC1NC2CC(=N)NC=C(C)C12 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 24.616228 31.858235 17.759675 24.059841 9 6 7 7 2 |36.858105| |12.567130|36.858105| |7.573053|13.001009|53.358707| |5.540303|9.070273|17.738282|36.858105| |4.182365|5.516860|10.220671|12.516631|36.858105| |4.220058|4.938300|8.907659|7.495942|12.663290|36.858105| |3.556186|3.979118|7.171178|5.454364|7.996762|15.106055|53.358707| |4.630320|5.000100|7.792377|6.197568|7.743326|13.826165|11.120457|53.358707| |5.193703|5.536830|7.381657|6.103453|6.371634|7.552026|7.082397|18.539883|36.858105| |6.189955|7.241738|8.271034|7.221221|6.169996|5.939697|5.837471|10.443054|14.368079|36.858105| |5.129182|5.383365|5.857239|4.832667|4.236187|4.073335|4.386498|6.811359|7.803563|12.590754|36.858105| |7.089308|12.183277|12.269797|12.345692|7.162560|5.758603|5.802344|8.168033|7.485088|12.622698|7.518838|36.858105| |17.533830|8.887397|9.195974|4.722219|3.689785|3.750829|4.520656|5.361330|4.137271|4.626402|3.970158|5.324168|0.500000| |17.531098|8.814690|7.526201|4.600189|3.582591|3.556584|4.118942|5.402322|4.678919|5.787657|5.504668|6.229034|0.301445|0.500000| |17.601505|8.843296|9.420842|5.290315|4.331354|4.735744|5.374668|7.611983|6.257562|6.737629|5.316659|6.541656|0.301409|0.299793|0.500000| |8.905779|17.470159|12.152311|7.228007|4.607696|3.986114|4.569965|5.348613|4.305008|5.521243|4.638007|8.753853|0.213338|0.214312|0.173738|0.500000| |6.176833|8.987855|25.901231|9.009986|6.137683|5.360328|6.475979|6.204395|4.238153|4.621397|3.545256|6.387064|0.172854|0.131581|0.152914|0.221174|0.500000| |4.612281|7.209304|12.144381|17.484503|8.956858|5.542775|6.085397|6.315114|4.643979|5.509893|4.175694|8.822134|0.114222|0.111693|0.117789|0.192406|0.221205|0.500000| |3.693791|4.718249|7.593870|8.909991|17.508596|8.939552|8.449622|9.445180|6.379641|6.257773|4.477656|6.647881|0.089666|0.091732|0.106049|0.113449|0.130566|0.209135|0.500000| |3.591093|4.604140|8.681292|8.858847|17.619780|9.158801|10.768054|7.806296|4.718109|4.586315|3.430922|5.360365|0.091813|0.086201|0.101502|0.112989|0.163644|0.223854|0.301886|0.500000| |3.399403|3.600848|6.140680|4.452875|5.833299|10.081558|25.761928|10.685762|4.982377|3.966739|3.068506|3.768323|0.088941|0.081046|0.107736|0.084619|0.113873|0.102952|0.136557|0.155287|0.500000| |4.143495|4.183521|6.381000|4.751863|5.697146|9.471393|10.335797|26.052377|9.409641|5.842376|4.298144|4.666043|0.101088|0.100224|0.142047|0.094045|0.108967|0.104709|0.145263|0.129633|0.242296|0.500000| |4.379369|4.367349|5.700562|4.548301|4.805577|5.698593|5.954926|12.674491|17.705731|9.246608|7.394089|5.462657|0.099884|0.115180|0.146581|0.099246|0.095680|0.102858|0.138452|0.106060|0.122345|0.236473|0.500000| |4.374146|4.312887|4.971610|3.985276|3.729558|3.785565|4.173856|6.570659|7.442757|8.788032|17.574325|5.479061|0.097606|0.129758|0.132231|0.104133|0.085427|0.096325|0.109989|0.085549|0.083191|0.121101|0.237929|0.500000| |5.838380|5.705677|5.753811|4.441978|3.718717|3.577913|3.971170|5.777213|5.974593|8.838737|17.521206|6.901570|0.123130|0.193788|0.158892|0.141266|0.098353|0.109125|0.105089|0.086121|0.077641|0.104185|0.156933|0.301601|0.500000| |4.215717|4.686234|5.272244|4.573394|4.058248|3.705785|4.051822|5.838177|6.063760|8.826150|17.512330|6.712599|0.094729|0.124780|0.116770|0.118903|0.090988|0.115801|0.124537|0.092942|0.077743|0.102599|0.159971|0.301521|0.302961|0.500000| |5.661745|8.581940|8.749900|8.653481|5.725952|4.513699|4.808442|6.301912|5.725419|9.028685|7.452088|17.575719|0.124874|0.152848|0.140265|0.224951|0.144069|0.226858|0.161146|0.128078|0.087630|0.104939|0.127698|0.146375|0.196113|0.214257|0.500000| 512.369669 -2691.086879 990.851649 -72.086589 -1259.952150 747.120591 -512.831559 2.000901 4030000000000002 4197B5279FFFFFFE 4130DBD7E93E93E8 40D5820000000000 4014000000000000 4163D523E0000000