Version2.5 2022-11-24T07:57:03Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 11-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CCNC(=N)C(C=C)=C1N RHF 6-31G(d) (6D,7F) CC1CCNC(=N)C(C=C)=C1N C1[X(C9H15N3)] 75 C1 210 CC1CCNC(=N)C(C=C)=C1N C=CC1=C(N)C(C)CCNC1=N CC1CCNC(=N)C(=C1N)C=C InChIKey=MFWLIPUPSAXARL-UHFFFAOYSA-N InChI=1S/C9H15N3/c1-3-7-8(10)6(2)4-5-12-9(7)11/h3,6H,1,4-5,10H2,2H3,(H2,11,12) InChI=1/C9H15N3/c1-3-7-8(10)6(2)4-5-12-9(7)11/h3,6H,1,4-5,10H2,2H3,(H2,11,12)/f/h11-12H CC1CCNC(=N)C(C=C)=C1N C01[X(C9H15N3)] 75 C1 210 CC1CCNC(=N)C(C=C)=C1N CC[C@H]1[C@H](N)NCC[C@@H]([C@@H]1N)C CC[C@H]1[C@H](N)NCC[C@H](C)[C@@H]1N InChIKey=QTLIGMJGFNTNKL-UYXSQOIJSA-N InChI=1S/C9H21N3/c1-3-7-8(10)6(2)4-5-12-9(7)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8-,9+/m0/s1 InChI=1/C9H21N3/c1-3-7-8(10)6(2)4-5-12-9(7)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8-,9+/m0/s1 5.123235731249D+02 -2.666590206042D+03 734.9605507511 -512.8266448 1-A 2002.9017 45 165 210 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1.7089 1.9166 1.8198 9.1398 3.1024 4.9173 19.2091 6.3789 6.4268 6.3993 6.7049 6.5998 6.9125 6.9852 7.0816 7.0180 7.0988 7.7651 8.7173 8.8780 8.9725 9.8642 1.0012 2.7882 1.3779 0.9833 3.9421 6.6112 0.6101 1.0340 11.4881 2.3154 4.7038 29.7722 1.8157 4.5271 1.6007 10.7736 9.0001 162.8573 72.7256 44.4305 109.1280 16.3711 21.9938 1.8761 19.2406 88.9274 6.1311 18.8774 58.4059 46.1121 13.2284 5.6565 5.0099 31.1566 39.7162 20.2624 9.4668 34.4297 14.6972 20.6077 7.7776 22.5431 40.0308 8.3453 8.9979 42.3909 11.7971 9.9448 9.9397 1.4241 16.3695 30.2913 27.8899 1.8442 48.3597 7.3542 59.7673 58.4544 129.5617 201.9886 12.6542 45.3721 57.7835 27.8030 83.3547 49.9975 38.4322 22.6008 10.7454 28.2855 10.3477 0.2341 3.2548 21.3429 20.2646 5.7351 2.4484 6.8923 3.9038 1.5355 2.6046 0.4669 0.9414 2.4426 2.5953 0.6445 0.8427 1.9638 1.4681 3.7861 3.0630 9.7695 2.5410 5.2062 4.9671 8.2459 3.5262 9.8655 5.3988 2.6311 1.5893 1.1898 4.9664 5.6190 6.2191 3.3338 4.8405 1.3016 3.1651 9.5950 1.9068 1.6341 1.4944 1.9991 34.5781 3.6631 11.0628 3.1049 33.1350 22.9479 6.9229 3.2148 1.6167 3.2549 4.2431 63.6395 23.1015 16.5169 5.2285 5.6379 5.1378 30.9909 125.4364 243.5876 70.8683 52.0835 46.2929 176.9499 86.1445 174.2316 95.1687 49.8152 24.4719 33.3797 149.2524 58.8365 149.5691 45.8428 120.7432 50.7651 0.7162 0.6887 0.6399 0.6478 0.7500 0.5653 0.6712 0.7453 0.6604 0.3930 0.5346 0.6749 0.3481 0.3697 0.4650 0.3801 0.1763 0.4896 0.4313 0.0270 0.3496 0.6753 0.6038 0.4398 0.6728 0.4814 0.1852 0.4467 0.7239 0.7458 0.7476 0.4626 0.5704 0.4996 0.5263 0.3421 0.6248 0.3156 0.3459 0.4283 0.7298 0.7309 0.5929 0.3722 0.4886 0.7339 0.5636 0.7498 0.6283 0.5969 0.4185 0.7489 0.7340 0.5664 0.5869 0.7485 0.4025 0.3817 0.2526 0.1470 0.4702 0.7116 0.0437 0.7236 0.1233 0.7435 0.7487 0.7210 0.7095 0.1709 0.7231 0.3190 0.3240 0.1420 0.7316 0.8346 0.8157 0.7804 0.7863 0.8571 0.7223 0.8033 0.8540 0.7955 0.5642 0.6967 0.8059 0.5164 0.5398 0.6348 0.5508 0.2998 0.6574 0.6027 0.0526 0.5180 0.8062 0.7530 0.6109 0.8044 0.6500 0.3126 0.6176 0.8398 0.8544 0.8556 0.6325 0.7264 0.6663 0.6897 0.5098 0.7691 0.4797 0.5141 0.5997 0.8438 0.8445 0.7444 0.5425 0.6565 0.8466 0.7209 0.8570 0.7717 0.7476 0.5900 0.8564 0.8466 0.7232 0.7397 0.8561 0.5740 0.5526 0.4033 0.2563 0.6396 0.8315 0.0838 0.8397 0.2195 0.8529 0.8563 0.8379 0.8301 0.2919 0.8393 0.4836 0.4895 0.2488 0.8450 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 1469.32676 2031.53177 2816.01115 0.99994 -0.00698 0.00794 0.00689 0.99991 0.01162 -0.00803 -0.01156 0.99990 1 0.05895 0.04263 0.03076 1.22828 0.88836 0.64089 87.38 137.06 187.83 220.56 282.17 338.36 370.53 386.46 436.37 475.94 496.48 573.76 616.02 674.86 698.62 819.95 840.23 954.00 981.90 1001.76 1067.35 1157.54 1229.54 1263.10 1339.58 1406.02 1416.96 1492.77 1506.46 1549.66 1571.24 1593.45 1614.77 1662.98 1666.85 1771.25 1804.96 1831.34 1841.68 1886.50 1965.33 2013.59 2041.59 2107.31 2116.39 2162.59 2203.46 2210.21 2246.08 2261.47 2281.77 2336.70 2358.51 2364.46 2368.78 2387.19 2617.83 2659.57 2684.85 2761.27 4581.98 4604.29 4618.53 4633.31 4656.03 4693.23 4713.51 4756.35 4779.02 4817.90 4949.39 5339.11 5388.84 5479.95 5617.39 0.254979 0.266412 0.267356 0.218131 -512.571666 -512.560233 -512.559289 -512.608513 1.650981D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: CC1CCNC(=N)C(C=C)=C1N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 32.200979 26.399405 16.402597 24.069031 7 6 7 6 1 |36.858105| |12.381928|36.858105| |7.410506|12.363080|36.858105| |5.950620|7.248864|12.454130|36.858105| |4.939959|6.025684|7.589681|13.051328|53.358707| |5.589780|6.403187|6.243177|7.907383|18.179402|36.858105| |4.982731|4.944604|4.719015|5.962434|11.084640|15.196093|53.358707| |5.810618|7.464110|5.987381|5.870957|10.373327|12.726501|10.816480|36.858105| |4.133567|4.872186|4.155865|4.135724|7.209661|7.440444|8.295436|12.870982|36.858105| |3.439852|3.777048|3.384455|3.551554|6.227629|6.242924|8.187360|7.576020|14.392965|36.858105| |7.553769|12.456300|7.322302|5.806828|8.362904|7.750630|7.639519|14.210495|7.741345|5.179613|36.858105| |5.705276|7.826565|5.211292|4.149981|5.856963|5.065699|5.607597|7.961632|6.678663|4.624743|13.651048|53.358707| |17.536742|8.777350|6.876094|5.509517|5.848122|4.487045|5.592433|4.456228|3.370471|2.891133|5.495743|6.155916|0.500000| |17.551122|8.769876|5.437403|4.510950|5.510970|4.745359|5.991792|5.321011|4.060371|3.396643|6.960368|8.217910|0.301583|0.500000| |17.604946|8.706555|6.549053|6.366498|7.482229|6.626410|8.662380|6.099547|4.296101|3.697410|6.757044|6.702859|0.300559|0.303020|0.500000| |8.970492|17.530708|9.114749|5.469916|6.310563|4.761402|5.274685|5.677446|4.190332|3.297781|9.073201|10.858140|0.215024|0.216220|0.173797|0.500000| |5.463120|8.875674|17.509870|8.903184|9.376684|5.494980|5.620100|5.631718|4.141680|3.336380|6.777470|7.107588|0.141551|0.123253|0.135901|0.222827|0.500000| |6.865766|8.921919|17.509495|8.916871|7.587466|4.738367|5.314395|4.527561|3.383908|2.852269|5.451528|5.890576|0.208836|0.142112|0.162915|0.225701|0.303976|0.500000| |4.590986|5.398694|8.897116|17.564884|12.541886|5.745373|6.396343|4.534854|3.475703|3.074064|4.488714|4.721466|0.125353|0.101731|0.132775|0.125135|0.216654|0.218532|0.500000| |6.510184|6.537337|8.780095|17.584536|12.532113|7.293531|8.658062|5.253828|3.796914|3.368541|5.164469|5.154936|0.172420|0.133433|0.214748|0.137866|0.173563|0.212776|0.304349|0.500000| |4.343434|5.652410|7.163339|9.432957|25.867440|9.557231|8.418090|7.414941|5.505702|4.613798|6.105216|6.054452|0.106134|0.102220|0.126478|0.127317|0.211580|0.145750|0.221820|0.182596|0.500000| |4.386951|4.313463|4.439120|6.071096|11.035745|10.291666|25.753900|5.864987|4.752358|4.810450|4.547461|4.720585|0.105992|0.106119|0.153767|0.096198|0.108153|0.105058|0.139235|0.188124|0.165214|0.500000| |3.756432|4.541578|3.854115|3.644717|5.997944|5.494994|6.221682|8.787594|17.667571|9.255536|7.108040|10.131967|0.086858|0.104766|0.103724|0.115097|0.110746|0.088746|0.087360|0.091956|0.132395|0.104932|0.500000| |3.433997|3.621844|3.320998|3.651585|6.508605|6.740269|10.179897|6.777345|9.057644|17.759076|4.666280|5.432725|0.080678|0.092849|0.106542|0.086377|0.088762|0.078379|0.087713|0.098912|0.127228|0.163909|0.174338|0.500000| |2.924586|3.190193|2.891590|2.986517|5.039855|4.637837|6.159425|5.482844|9.140486|17.710170|4.205445|5.482167|0.069826|0.081400|0.085660|0.079974|0.080475|0.069185|0.073743|0.078794|0.105811|0.106700|0.223741|0.288340|0.500000| |4.797533|5.791861|4.199503|3.589613|5.247750|4.693859|5.445536|7.343834|7.452406|5.165107|9.362558|26.029486|0.107470|0.146196|0.121541|0.158405|0.116286|0.099275|0.084683|0.093034|0.110044|0.092705|0.249190|0.119247|0.127571|0.500000| |5.967704|7.681867|4.978522|3.836620|5.122578|4.267472|4.912568|5.910276|4.998107|3.774580|9.409105|26.030250|0.135335|0.186634|0.134349|0.255480|0.135806|0.121439|0.090483|0.099420|0.106145|0.086472|0.150070|0.093660|0.093522|0.322779|0.500000| 512.323070 -2666.589667 978.514812 -72.035463 -1247.787248 734.960604 -512.826645 2.000983 401000000000000D 419A6DE163FFFFFB 4132CB4AF1C71C6E 40A3680000000001 4010000000000000 4110693C00000000