Version2.5
2023-01-04T12:18:10Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
31-Dec-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1=NC2C(N1)C2C1=CC=CN1
RHF
6-31G(d)
(6D,7F)
CC1=NC2C(N1)C2C1=CC=CN1
C1[X(C9H11N3)]
63
C1
202
CC1=NC2C(N1)C2C1=CC=CN1
CC1=NC2C(N1)C2c1ccc[nH]1
CC1=NC2C(N1)C2c3[nH]ccc3
InChIKey=NNGKEJIIGODONV-UHFFFAOYSA-N
InChI=1S/C9H11N3/c1-5-11-8-7(9(8)12-5)6-3-2-4-10-6/h2-4,7-10H,1H3,(H,11,12)
InChI=1/C9H11N3/c1-5-11-8-7(9(8)12-5)6-3-2-4-10-6/h2-4,7-10H,1H3,(H,11,12)/f/h11H
CC1=NC2C(N1)C2C1=CC=CN1
C01[X(C9H11N3)]
63
C1
202
CC1=NC2C(N1)C2C1=CC=CN1
C[C@@H]1N[C@@H]2[C@H](N1)[C@@H]2[C@H]1CCCN1
C[C@@H]1N[C@@H]2[C@H](N1)[C@@H]2[C@H]3CCCN3
InChIKey=MWQAQGUQQLUYBM-GOFVFXDOSA-N
InChI=1S/C9H17N3/c1-5-11-8-7(9(8)12-5)6-3-2-4-10-6/h5-12H,2-4H2,1H3/t5-,6-,7-,8+,9-/m1/s1
InChI=1/C9H17N3/c1-5-11-8-7(9(8)12-5)6-3-2-4-10-6/h5-12H,2-4H2,1H3/t5-,6-,7-,8+,9-/m1/s1
5.099962291913D+02
-2.584073254256D+03
696.1420451995
-510.5045929
1-A
1855.1774
43
159
202
|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|
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|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|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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.19078 0.19594 0.22546 0.24549 0.25365 0.26857 0.28798 0.29449 0.30388 0.31610 0.32543 0.32916 0.33302 0.34112 0.35379 0.36476 0.40983 0.41987 0.42518 0.45857 0.47229 0.49034 0.50264 0.52370 0.58688 0.63056 0.66274 0.68009 0.70470 0.73670 0.75800 0.76565 0.78604 0.79454 0.80691 0.81477 0.82742 0.83680 0.84316 0.85638 0.87124 0.87959 0.89422 0.90338 0.90924 0.91396 0.94521 0.95354 0.99363 1.00340 1.01669 1.03373 1.06126 1.07340 1.09418 1.10081 1.11350 1.13232 1.13979 1.15258 1.15440 1.16145 1.18056 1.18285 1.19590 1.21576 1.21678 1.21917 1.24021 1.24399 1.28200 1.30700 1.32044 1.37214 1.42132 1.45736 1.47327 1.50185 1.55877 1.56125 1.61579 1.64117 1.65770 1.67950 1.69516 1.70269 1.72006 1.74329 1.80089 1.83833 1.85234 1.85735 1.88114 1.92053 1.99480 2.02309 2.07227 2.08983 2.12033 2.16109 2.19110 2.21474 2.22414 2.24433 2.25085 2.30381 2.32388 2.35362 2.37505 2.38196 2.45251 2.46276 2.48798 2.50177 2.53502 2.55519 2.56048 2.57703 2.58899 2.59700 2.64515 2.68033 2.68498 2.70643 2.77477 2.80177 2.83439 2.86246 2.88959 2.92741 2.93887 2.95116 3.00982 3.02527 3.03350 3.06511 3.07548 3.10870 3.13576 3.17130 3.18563 3.23727 3.42129 3.44274 3.44999 3.50781 3.55964 4.40918 4.43482 4.52813 4.56902 4.59451 4.64092 4.76361 4.80481 4.90499 4.95679 5.01043 5.08692
12.90435
-1.0126 -1.1178 3.5725
3.8778
|XX|YY|ZZ|XY|XZ|YZ|
-73.3361 -62.8861 -69.2324 1.1014 -1.8796 -0.5208
|XX|YY|ZZ|XY|XZ|YZ|
-4.8512 5.5988 -0.7475 1.1014 -1.8796 -0.5208
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-15.1207 -7.8603 17.7361 6.4011 5.4665 20.0371 -9.2599 -3.9375 1.6888 11.5839
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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161.09530
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
|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|
52.0196 79.2373 128.8411 142.4837 199.6947 296.1306 326.1052 375.2248 486.9936 491.2366 531.2452 640.5124 668.9205 680.6012 703.7552 739.3932 820.2724 844.3870 855.3444 887.0096 920.4943 942.9612 967.9042 997.1654 1028.1477 1048.9484 1084.9658 1108.1716 1122.2587 1161.2906 1179.9652 1188.3605 1207.0013 1226.0193 1238.8768 1250.4426 1269.4571 1330.0201 1376.7566 1394.8533 1473.3598 1496.3426 1539.9354 1556.5974 1584.4119 1588.0328 1592.4079 1622.8974 1629.1041 1643.5711 1783.9344 1886.1053 3214.0575 3271.6063 3293.1962 3330.1467 3358.9245 3378.8987 3419.7027 3443.9246 3451.2348 3831.1186 3913.7328
3.8099 3.6348 2.5987 1.3295 3.3519 4.3817 4.9700 2.6859 1.3475 1.8079 2.4182 3.5705 4.2007 2.7626 3.3875 3.6440 1.2660 3.6287 2.2314 2.7519 2.0432 1.8552 5.0302 1.3598 2.2555 3.6873 1.6844 2.7122 1.4988 1.8651 1.8595 1.8830 1.9327 1.5551 1.5614 1.6340 1.9266 1.7723 1.9822 1.5572 1.6779 1.5895 2.3587 1.3750 2.5219 1.9388 2.4801 1.0577 1.1352 4.6620 4.1071 8.2934 1.0403 1.1010 1.0873 1.1014 1.0919 1.0948 1.0907 1.0979 1.1052 1.0776 1.0813
0.0061 0.0134 0.0254 0.0159 0.0788 0.2264 0.3114 0.2228 0.1883 0.2570 0.4021 0.8630 1.1074 0.7540 0.9885 1.1738 0.5019 1.5243 0.9619 1.2757 1.0200 0.9719 2.7765 0.7966 1.4048 2.3904 1.1682 1.9624 1.1122 1.4820 1.5254 1.5667 1.6589 1.3773 1.4120 1.5053 1.8293 1.8472 2.2137 1.7851 2.1460 2.0969 3.2955 1.9629 3.7300 2.8808 3.7053 1.6414 1.7751 7.4200 7.7010 17.3825 6.3317 6.9430 6.9478 7.1962 7.2583 7.3646 7.5150 7.6721 7.7562 9.3191 9.7584
0.2092 1.4351 1.2763 0.3386 3.2868 16.0952 6.9518 11.6316 137.4234 63.0037 74.6959 10.4268 8.8480 0.1448 46.4513 10.2183 65.7327 6.9516 16.5436 8.0549 58.7810 5.0903 3.1981 0.6301 2.4567 4.3944 2.7250 28.2239 14.2163 7.8358 5.3621 17.1598 30.6331 3.5640 10.1214 7.0775 1.4329 17.4726 15.7728 1.7540 2.8804 29.8447 17.9056 2.6102 4.3635 74.0739 32.6993 6.5168 14.6059 12.4977 16.3053 150.1488 16.3510 20.8568 20.1646 8.4305 25.5390 41.9875 8.5980 7.4615 4.6688 19.2355 68.5286
6.2692 3.6105 0.7738 0.7125 1.3138 1.7830 1.8602 0.2773 2.0144 5.2189 3.3811 1.0032 7.6212 0.8866 2.8715 1.0498 1.1279 1.3077 6.6392 5.4709 4.6571 0.3154 5.5992 1.7908 3.2857 13.7947 4.3818 7.2702 2.2860 3.1165 9.2384 2.5638 3.0003 10.3999 4.3942 1.4913 6.9809 9.2762 2.7416 3.4204 3.0347 4.9324 8.7379 5.1482 0.0714 11.4346 22.1115 18.4030 12.1089 96.0818 18.6422 9.4414 112.2338 73.4346 108.7309 60.2582 115.3346 170.2429 84.9238 20.5112 153.0259 58.8293 59.4950
0.7385 0.6908 0.7244 0.6967 0.7101 0.6430 0.6777 0.4518 0.5532 0.5839 0.3863 0.3320 0.2170 0.6581 0.3582 0.6157 0.7158 0.7340 0.6677 0.7423 0.6197 0.3652 0.6117 0.7060 0.6237 0.0590 0.6463 0.2950 0.4695 0.7480 0.7500 0.6838 0.0309 0.3010 0.1284 0.4810 0.6521 0.6704 0.5212 0.2997 0.7478 0.6827 0.6855 0.6182 0.7130 0.2615 0.2768 0.7464 0.7366 0.2769 0.3619 0.1746 0.0273 0.6548 0.3141 0.6720 0.4617 0.1819 0.6795 0.7123 0.1248 0.3054 0.2785
0.8496 0.8171 0.8402 0.8212 0.8305 0.7827 0.8079 0.6224 0.7123 0.7373 0.5573 0.4985 0.3566 0.7938 0.5274 0.7622 0.8344 0.8466 0.8007 0.8521 0.7652 0.5350 0.7591 0.8277 0.7682 0.1115 0.7852 0.4556 0.6390 0.8558 0.8571 0.8122 0.0600 0.4627 0.2277 0.6495 0.7894 0.8027 0.6853 0.4611 0.8557 0.8114 0.8134 0.7641 0.8325 0.4146 0.4336 0.8548 0.8483 0.4337 0.5315 0.2974 0.0531 0.7914 0.4781 0.8038 0.6317 0.3078 0.8092 0.8320 0.2219 0.4679 0.4357
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
6 6 7 6 6 7 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 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
1061.35053 2305.43233 2664.48622
0.99995 0.00946 0.00142 -0.00947 0.99993 0.00684 -0.00135 -0.00685 0.99998
1
0.08161 0.03757 0.03251
1.70042 0.78282 0.67733
74.84 114.00 185.37 205.00 287.32 426.07 469.19 539.86 700.68 706.78 764.34 921.55 962.43 979.23 1012.55 1063.82 1180.19 1214.88 1230.65 1276.21 1324.39 1356.71 1392.60 1434.70 1479.28 1509.20 1561.02 1594.41 1614.68 1670.84 1697.71 1709.79 1736.61 1763.97 1782.47 1799.11 1826.47 1913.60 1980.85 2006.88 2119.84 2152.90 2215.62 2239.60 2279.62 2284.82 2291.12 2334.99 2343.92 2364.73 2566.68 2713.68 4624.31 4707.11 4738.17 4791.34 4832.74 4861.48 4920.19 4955.04 4965.56 5512.13 5630.99
0.205711
0.215221
0.216165
0.169977
-510.298882
-510.289372
-510.288428
-510.334616
1.549153D-04
MUNgauss
RevisionA2.1
retrievium
04-Jan-2023
GDB_13 Smiles: CC1=NC2C(N1)C2C1=CC=CN1
RHF
6-31G(d)
(6D,10F)
C1
161.095297
|X|Y|Z|
21.767806 33.500497 16.094396
22.725504
11
|36.858105|
|12.749124|36.858105|
|7.795371|15.092668|53.358707|
|5.252637|8.785286|18.043531|36.858105|
|5.170096|8.403488|10.937195|12.708729|36.858105|
|7.644193|13.701947|11.532073|8.322419|13.287986|53.358707|
|4.509096|6.676767|10.223593|12.633762|12.574733|10.273285|36.858105|
|4.576836|6.045531|8.454310|7.187824|7.243768|8.554235|12.845850|36.858105|
|4.631688|5.518481|7.944918|5.715371|5.142883|6.807911|7.317580|14.003708|36.858105|
|3.892529|4.231007|5.681405|4.089911|4.009667|5.511018|5.123447|8.467123|13.350085|36.858105|
|3.578429|3.970860|5.150037|3.921005|4.179249|5.639887|5.237675|8.509989|8.504200|14.041231|36.858105|
|3.873711|4.671275|6.056750|4.979725|5.691789|7.143120|7.701447|13.898315|8.659746|8.655609|13.970722|53.358707|
|17.635759|9.003842|10.063114|4.804148|4.350975|7.685396|4.010860|4.070751|4.342469|3.635537|3.231011|4.638079|0.500000|
|17.541506|8.957194|8.379022|4.591529|4.690411|9.086835|4.335832|4.795882|5.038486|4.460860|4.066834|5.753087|0.300546|0.500000|
|17.563249|8.930277|8.133563|4.488609|4.685605|9.485512|3.884184|3.818396|3.735813|3.271226|3.119939|4.608483|0.298844|0.300987|0.500000|
|4.243376|6.180091|12.110012|17.743930|8.371621|8.027237|8.558297|5.457362|4.619397|3.467675|3.325096|5.547176|0.113012|0.103424|0.104756|0.500000|
|4.188741|5.973985|7.837496|8.309221|17.727836|12.085905|8.413865|5.470697|4.076875|3.372984|3.607278|6.518859|0.100207|0.106557|0.111481|0.195177|0.500000|
|7.029620|9.274058|8.423402|6.049036|9.038057|25.983863|6.364228|6.080090|4.875157|4.216249|4.506747|7.704317|0.141847|0.194068|0.185269|0.127936|0.198176|0.500000|
|3.603931|4.913507|7.555829|8.815317|8.775998|7.544566|17.646695|8.804274|5.795820|4.432532|4.664207|9.011763|0.091492|0.096710|0.089213|0.217730|0.212465|0.136203|0.500000|
|4.803872|5.623308|8.856597|5.835726|4.739006|6.340248|6.373631|8.809623|17.802110|8.498539|5.814273|8.019000|0.133044|0.139525|0.105347|0.134903|0.104985|0.120873|0.143515|0.500000|
|3.527356|3.638072|4.903670|3.431791|3.314263|4.634740|4.029063|5.798268|8.505707|17.782930|8.788607|8.009734|0.094296|0.112971|0.083296|0.083194|0.079238|0.098230|0.099673|0.194912|0.500000|
|3.104783|3.338995|4.289065|3.258867|3.532004|4.815025|4.171196|5.866770|5.781037|8.619297|17.800600|12.203378|0.078247|0.097952|0.077370|0.078739|0.087967|0.108597|0.107401|0.122778|0.196911|0.500000|
|3.501101|4.217041|5.408211|4.603321|5.671438|6.871520|7.000902|9.065672|6.038876|6.035061|9.072761|26.108680|0.085118|0.104018|0.087969|0.107361|0.141734|0.154220|0.182147|0.127381|0.127206|0.212252|0.500000|
509.996905
-2584.074699
938.090498
-70.659390
-1206.646686
696.142095
-510.504590
2.000995
4071FFFFFFFFFFF7
41AE48E54FFFFFFC
41468998CA6B29AA
40EC119FFFFFFFFF
4020000000000000
41B851D933FFFFFE