Version2.5 2022-11-16T13:22:32Z 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=C2C3CC4NC4C3C2=NN1 RHF 6-31G(d) (6D,7F) CC1=C2C3CC4NC4C3C2=NN1 C1[X(C9H11N3)] 63 C1 202 CC1=C2C3CC4NC4C3C2=NN1 Cc1[nH]nc2c1C1CC3C(C21)N3 Cc1[nH]nc2C3C(CC4NC34)c12 InChIKey=FAHUUUYWOQZGHX-UHFFFAOYSA-N InChI=1S/C9H11N3/c1-3-6-4-2-5-8(10-5)7(4)9(6)12-11-3/h4-5,7-8,10H,2H2,1H3,(H,11,12) InChI=1/C9H11N3/c1-3-6-4-2-5-8(10-5)7(4)9(6)12-11-3/h4-5,7-8,10H,2H2,1H3,(H,11,12)/f/h11H CC1=C2C3CC4NC4C3C2=NN1 C01[X(C9H11N3)] 63 C1 202 CC1=C2C3CC4NC4C3C2=NN1 C[C@@H]1NN[C@H]2[C@H]1[C@@H]1[C@H]2[C@H]2[C@@H](C1)N2 C[C@@H]1NN[C@H]2[C@H]1[C@H]3C[C@H]4N[C@H]4[C@@H]23 InChIKey=JKHQMCGKMFYXOG-XKXQBFNISA-N InChI=1S/C9H15N3/c1-3-6-4-2-5-8(10-5)7(4)9(6)12-11-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7-,8+,9-/m0/s1 InChI=1/C9H15N3/c1-3-6-4-2-5-8(10-5)7(4)9(6)12-11-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7-,8+,9-/m0/s1 5.100065201336D+02 -2.596788491008D+03 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17.2077 2.8866 1.8423 19.9426 7.6394 10.6897 1.8983 8.8093 13.0705 6.3730 2.8481 2.7541 52.1088 35.1867 10.0905 4.2977 0.3333 3.8729 34.1523 16.9722 6.9318 23.3091 4.5805 0.5906 0.1127 38.1280 42.9315 42.9557 35.0509 43.8201 25.5419 22.8807 62.6573 17.8385 32.8722 53.0563 1.6329 103.2606 0.4765 1.5900 2.6576 0.4819 0.8950 0.8722 1.4077 0.9692 1.9079 3.2674 4.7701 4.7896 0.8404 4.6960 13.2327 5.2224 0.9754 7.7367 8.8414 8.5228 0.6429 5.0396 5.7132 9.3769 2.9184 5.0162 5.9756 0.4712 4.6700 2.4512 0.8669 1.8895 7.5556 2.0132 3.5891 7.9256 2.2012 12.5598 12.8712 6.9646 3.9025 5.3580 6.1916 11.9919 13.6373 3.1340 9.6822 16.9125 8.6896 18.7165 25.5512 9.6084 169.7354 75.4465 90.9231 104.7694 170.8989 63.3721 54.5932 112.9145 160.2985 144.9661 112.5409 0.7179 0.7117 0.6715 0.6933 0.7324 0.7202 0.7484 0.1022 0.7061 0.3629 0.3040 0.5116 0.3632 0.3182 0.1765 0.2009 0.3667 0.1908 0.4303 0.6549 0.7484 0.7379 0.3455 0.4100 0.6837 0.1754 0.4834 0.5644 0.6358 0.3189 0.7156 0.5635 0.5239 0.6059 0.6640 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0.02279 -0.00777 -0.02280 0.99974 -0.00072 0.00775 0.00090 0.99997 1 0.09379 0.03750 0.03208 1.95429 0.78146 0.66835 90.99 118.02 178.21 277.45 358.37 466.28 536.38 593.90 655.51 712.26 840.36 981.83 1002.88 1007.27 1094.69 1121.00 1157.77 1212.11 1299.01 1355.53 1370.62 1454.03 1463.12 1520.43 1555.88 1607.14 1634.54 1677.13 1678.04 1720.07 1762.39 1788.42 1818.25 1854.69 1869.41 1906.88 1962.47 1971.14 1980.09 2072.81 2089.70 2129.86 2192.63 2242.90 2270.27 2279.93 2307.56 2343.28 2347.79 2366.05 2459.90 2613.82 4610.98 4622.04 4669.22 4685.22 4695.80 4702.07 4746.17 4788.65 4815.66 5423.76 5641.90 0.207066 0.216090 0.217034 0.172024 -510.216361 -510.207337 -510.206393 -510.251403 1.509643D-04 MUNgauss RevisionA2.1 retrievium 16-Nov-2022 GDB_13 Smiles: CC1=C2C3CC4NC4C3C2=NN1 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 34.614749 20.813997 14.608416 21.914922 11 6 7 8 3 |36.858105| |12.725118|36.858105| |7.220539|13.998011|36.858105| |4.878965|6.684739|12.474989|36.858105| |4.084979|4.955850|7.105281|12.329469|36.858105| |3.392920|4.170087|5.615452|7.789294|12.537390|36.858105| |3.615528|4.614312|5.949559|6.550960|7.672238|13.142565|53.358707| |3.364533|4.379661|6.028742|7.703550|7.720108|12.906038|17.850086|36.858105| |3.995065|5.624706|8.917541|11.931774|7.508822|7.770123|10.410023|12.555999|36.858105| |5.189525|8.732813|13.757057|8.983907|5.799062|5.564678|8.860741|7.312460|12.532084|36.858105| |5.155900|8.316877|8.438010|5.655679|4.243146|4.201050|6.946385|5.259866|7.000518|14.733088|53.358707| |7.628287|13.978695|8.895724|5.268750|4.055605|3.758469|5.996239|4.244422|5.365467|9.308978|19.154607|53.358707| |17.543188|8.873698|5.699949|4.116438|3.422370|2.911452|4.181519|2.947631|3.521863|4.503489|6.374454|9.235955|0.500000| |17.542988|8.880230|5.762095|4.150523|3.720287|3.212076|4.792459|3.148730|3.549563|4.518106|6.338344|9.095030|0.301275|0.500000| |17.603328|8.963073|6.743284|5.096044|4.416059|3.476933|4.808155|3.306426|3.879896|4.651753|5.873764|7.680641|0.301550|0.301686|0.500000| |4.496264|5.667057|8.678403|17.577274|8.711304|5.836261|6.581519|5.763739|8.411267|6.700731|6.437218|6.166417|0.110368|0.104152|0.134877|0.500000| |3.524215|4.052435|5.402362|8.771578|17.536817|8.896301|7.618697|6.035751|5.932895|4.577236|4.787145|4.605547|0.084693|0.089082|0.108040|0.227719|0.500000| |4.498870|5.149862|6.716800|8.668761|17.575073|8.798805|9.354908|5.880443|5.708850|5.149469|5.455621|5.525637|0.101276|0.116769|0.139389|0.185532|0.301679|0.500000| |2.886703|3.390188|4.276434|5.585178|8.468484|17.683234|11.895285|8.520504|5.593482|4.253443|4.654901|4.228967|0.070055|0.077042|0.082797|0.129350|0.214340|0.190329|0.500000| |3.108040|3.798247|4.566396|4.898425|5.729930|9.323089|25.895121|9.342096|5.726037|5.047045|5.861644|5.100633|0.074820|0.085877|0.084145|0.108052|0.127829|0.148875|0.226377|0.500000| |2.856717|3.592268|4.600305|5.530115|5.564810|8.521159|11.885511|17.701853|8.467265|5.652648|6.129586|4.917642|0.071228|0.075085|0.077665|0.127549|0.134102|0.124880|0.203458|0.227178|0.500000| |3.453613|4.602972|6.475600|8.318136|5.765032|5.933776|7.571036|8.787495|17.581660|8.544566|7.977994|6.176303|0.087907|0.085099|0.093686|0.210343|0.142216|0.125259|0.132063|0.127535|0.212902|0.500000| |6.848640|9.021298|6.124211|4.138789|3.372280|3.181172|5.048327|3.536128|4.231004|6.383561|12.811129|26.110996|0.186110|0.181534|0.138964|0.102495|0.080249|0.095064|0.075193|0.091025|0.086467|0.103638|0.500000| 510.006712 -2596.788799 944.687070 -70.629565 -1212.724581 702.301152 -510.423429 2.000817 408C400000000000 41AB69F63FFFFFFF 414466AB594D6535 40F702A000000000 4010000000000000 41B774E75BFFFFFE