Version2.6
2023-02-07T15:02:06Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
05-Jan-2023
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1C2C(CC1N)C2N(C)N=C
RHF
6-31G(d)
(6D,7F)
CC1C2C(CC1N)C2N(C)N=C
C1[X(C9H17N3)]
81
C1
214
CC1C2C(CC1N)C2N(C)N=C
C=NN(C1C2C1C(C(C2)N)C)C
CC1C(N)CC2C1C2N(C)N=C
InChIKey=VJXDTYWFNNDQEI-UHFFFAOYSA-N
InChI=1S/C9H17N3/c1-5-7(10)4-6-8(5)9(6)12(3)11-2/h5-9H,2,4,10H2,1,3H3
InChI=1/C9H17N3/c1-5-7(10)4-6-8(5)9(6)12(3)11-2/h5-9H,2,4,10H2,1,3H3
CC1C2C(CC1N)C2N(C)N=C
C01[X(C9H17N3)]
81
C1
214
CC1C2C(CC1N)C2N(C)N=C
CNN([C@@H]1[C@H]2[C@@H]1[C@@H]([C@@H](C2)N)C)C
CNN(C)[C@@H]1[C@@H]2C[C@@H](N)[C@@H](C)[C@H]12
InChIKey=YPOVMYVSSSAIHC-GOFVFXDOSA-N
InChI=1S/C9H19N3/c1-5-7(10)4-6-8(5)9(6)12(3)11-2/h5-9,11H,4,10H2,1-3H3/t5-,6-,7-,8+,9-/m1/s1
InChI=1/C9H19N3/c1-5-7(10)4-6-8(5)9(6)12(3)11-2/h5-9,11H,4,10H2,1-3H3/t5-,6-,7-,8+,9-/m1/s1
5.134982802424D+02
-2.731502494050D+03
766.0712444841
-513.9510148
1-A
2201.0970
46
168
214
|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|
-15.59722 -15.59139 -15.52797 -11.25012 -11.25011 -11.24979 -11.23448 -11.21895 -11.21819 -11.21685 -11.20586 -11.20204 -1.33128 -1.19487 -1.16105 -1.10478 -1.02136 -0.97608 -0.94847 -0.88529 -0.83296 -0.77879 -0.74845 -0.73332 -0.69431 -0.67681 -0.67497 -0.65010 -0.63050 -0.58727 -0.57914 -0.57617 -0.55597 -0.55009 -0.54143 -0.52674 -0.51340 -0.49431 -0.47253 -0.46620 -0.44430 -0.41774 -0.39933 -0.39259 -0.36711 -0.32949
|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|A|A|A|A|A|A|A|A|A|
0.18360 0.21996 0.23901 0.24622 0.27384 0.28301 0.29372 0.29662 0.30260 0.30941 0.31501 0.33002 0.33986 0.34642 0.34733 0.35920 0.36115 0.36690 0.37268 0.38910 0.39564 0.41305 0.42573 0.45262 0.45643 0.47404 0.50677 0.52608 0.55564 0.55811 0.56093 0.71115 0.72446 0.74522 0.75068 0.77259 0.77957 0.80017 0.81149 0.81791 0.83789 0.86954 0.87889 0.88935 0.89666 0.90402 0.91894 0.92767 0.94539 0.96855 0.98653 0.99200 1.01180 1.01583 1.02745 1.05929 1.07568 1.08773 1.10421 1.11976 1.12685 1.12794 1.15003 1.16127 1.16902 1.17483 1.18032 1.18397 1.19963 1.21033 1.22950 1.23452 1.23942 1.24802 1.25602 1.26598 1.27155 1.28164 1.29401 1.29936 1.31827 1.32907 1.37020 1.40412 1.46783 1.48838 1.51213 1.54959 1.60118 1.62308 1.64899 1.69002 1.72409 1.76313 1.77459 1.79246 1.84812 1.88682 1.92572 1.95093 1.99400 2.01404 2.02913 2.04407 2.05974 2.10297 2.11301 2.14573 2.16630 2.18012 2.21209 2.23659 2.26885 2.28035 2.32350 2.34416 2.36156 2.37008 2.39777 2.41333 2.43010 2.46107 2.47367 2.49854 2.51595 2.53788 2.54413 2.55208 2.60560 2.62400 2.65874 2.67427 2.71257 2.73557 2.74930 2.76846 2.79012 2.80483 2.82725 2.85138 2.88131 2.92195 2.95473 2.96343 2.97836 2.99499 3.03397 3.05437 3.11864 3.13107 3.22825 3.24070 3.28397 3.29872 3.40836 3.50951 4.23154 4.28312 4.53282 4.60098 4.64172 4.70533 4.77546 4.82229 4.90396 4.99562 5.06874 5.17924
13.96178
0.9716 -0.5828 0.0118
1.1331
|XX|YY|ZZ|XY|XZ|YZ|
-71.1105 -70.2480 -76.5163 -1.3679 8.0912 -0.7703
|XX|YY|ZZ|XY|XZ|YZ|
1.5144 2.3770 -3.8914 -1.3679 8.0912 -0.7703
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
26.9491 14.7131 -1.8102 -2.1788 10.8391 1.0110 9.3783 -5.4894 0.8565 6.1495
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1807.7992 -563.9809 -444.6714 11.2961 58.7963 -26.6760 12.0621 22.1213 -1.6747 -392.2219 -411.1577 -178.9484 -16.0418 -0.1204 4.5774
0
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167.14225
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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81
|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|
62.7539 86.3870 101.9838 150.3948 195.3754 266.8485 269.9161 286.0352 299.9949 320.6790 330.8603 341.7251 402.0797 424.9409 501.4701 550.9667 617.0544 672.7276 710.7908 771.9116 804.9253 829.3091 873.9815 880.8294 924.6707 962.2163 980.8472 1048.6686 1068.2372 1094.0823 1124.2181 1125.9582 1147.1155 1159.7158 1176.1087 1207.3295 1210.7261 1242.4845 1257.6427 1275.8657 1282.9601 1297.3500 1308.8321 1366.7442 1385.4955 1433.0722 1451.4099 1457.4620 1464.9659 1489.9966 1507.0571 1530.0425 1556.2639 1576.2258 1589.9526 1606.0937 1637.3159 1640.4706 1643.9302 1646.6424 1655.5942 1665.8612 1840.9657 1881.9220 3163.1938 3187.3626 3195.5781 3209.2691 3249.4666 3251.1385 3254.1971 3258.7280 3292.5705 3304.9461 3314.6854 3325.7033 3326.0379 3344.1729 3404.3863 3725.5911 3807.4338
3.7927 3.1557 3.0928 2.8312 3.3710 1.3147 2.6687 1.2691 2.2313 1.7179 1.3673 2.3999 2.3648 2.3650 3.5286 2.7994 3.2893 2.8536 3.0147 4.9019 2.3354 2.3462 1.9799 1.5403 2.4496 1.4537 2.3926 2.0278 1.5496 1.3637 1.7751 1.3947 1.7048 1.4628 1.7330 2.2129 2.0860 1.4935 1.3940 1.6816 1.9465 1.4341 1.5270 1.5774 2.6919 1.4010 1.5515 1.7714 1.6793 1.3324 1.5601 1.5759 1.2861 1.3636 1.3193 2.1160 1.1361 1.0678 1.1372 1.0697 1.0531 1.0802 1.0957 5.6598 1.0546 1.0688 1.0443 1.0855 1.0999 1.0873 1.0944 1.0866 1.0993 1.0880 1.0580 1.0982 1.0899 1.0934 1.1182 1.0507 1.0936
0.0088 0.0139 0.0190 0.0377 0.0758 0.0552 0.1146 0.0612 0.1183 0.1041 0.0882 0.1651 0.2252 0.2516 0.5228 0.5007 0.7379 0.7609 0.8974 1.7209 0.8915 0.9507 0.8910 0.7041 1.2340 0.7930 1.3562 1.3139 1.0418 0.9618 1.3218 1.0417 1.3217 1.1591 1.4124 1.9004 1.8016 1.3584 1.2991 1.6128 1.8877 1.4222 1.5412 1.7360 3.0446 1.6952 1.9257 2.2169 2.1234 1.7428 2.0877 2.1737 1.8352 1.9960 1.9650 3.2159 1.7944 1.6931 1.8108 1.7089 1.7008 1.7662 2.1879 11.8101 6.2168 6.3977 6.2829 6.5869 6.8430 6.7714 6.8282 6.7985 7.0219 7.0019 6.8492 7.1563 7.1038 7.2045 7.6356 8.5924 9.3407
0.3341 0.5770 5.7422 1.2526 7.0361 1.7656 2.6035 2.3418 9.6189 27.2324 24.6442 11.4065 7.0729 1.5662 1.1352 3.5999 4.0878 1.4734 5.4559 3.7189 3.6660 2.4105 4.8708 2.2153 24.1703 140.8357 28.6520 39.1356 28.7448 31.7157 28.7351 5.0209 6.2650 4.2389 0.9097 13.7892 19.6279 11.3754 9.4479 3.4322 17.0964 9.1837 5.7227 2.9501 60.7748 0.7036 1.5194 2.2452 3.6258 8.6600 9.9524 11.7098 0.6637 5.8755 1.5431 28.1638 0.8013 2.8467 6.6503 5.9511 5.7903 14.8886 35.9239 15.4325 59.3400 40.2955 48.6930 24.6194 70.5767 48.7635 20.8724 31.2465 27.8701 39.4814 14.9860 24.5209 28.8024 40.7965 27.6504 0.5353 0.0548
2.4315 0.5802 2.1090 0.8943 3.0863 0.2105 0.8438 1.1426 1.0581 0.6816 2.0907 3.5395 1.1681 2.8786 2.4161 1.8191 4.7672 3.3481 3.0329 2.4333 11.1614 7.1714 11.2026 1.2135 11.4333 2.9449 7.9364 2.2877 2.3716 1.3216 4.7529 4.3517 4.2726 5.4198 3.6802 8.4715 5.7927 1.6210 3.7671 7.5033 2.7297 2.7809 6.9642 0.2554 0.8567 4.7864 7.1871 5.8932 2.7676 1.3300 1.9310 5.3375 1.7553 3.8278 17.8170 9.7735 20.3971 10.4745 27.3383 8.9977 14.7149 6.8894 6.2582 74.9898 80.8975 48.2245 129.1217 68.2210 43.6810 79.7200 75.4559 51.3054 75.9989 57.4265 97.7998 29.9958 84.6984 149.6548 95.8067 90.2896 64.0857
0.7433 0.7500 0.7295 0.6689 0.7500 0.7400 0.2801 0.7487 0.6794 0.7487 0.6283 0.3630 0.7462 0.2499 0.6875 0.1761 0.4394 0.4368 0.4042 0.5189 0.1063 0.4047 0.5353 0.3814 0.1453 0.3139 0.7498 0.6004 0.7231 0.6300 0.5347 0.6659 0.6400 0.7152 0.7057 0.5737 0.7481 0.6988 0.7307 0.7451 0.4457 0.7304 0.4485 0.7349 0.6321 0.7490 0.7417 0.4407 0.5857 0.7373 0.7305 0.5883 0.7228 0.6434 0.4558 0.7412 0.3611 0.6788 0.6003 0.7245 0.7227 0.5583 0.6536 0.2604 0.1701 0.3870 0.0311 0.5217 0.5048 0.3838 0.5819 0.4174 0.5762 0.1931 0.1183 0.6749 0.5310 0.1503 0.5989 0.1245 0.7065
0.8527 0.8571 0.8436 0.8016 0.8571 0.8506 0.4377 0.8563 0.8091 0.8563 0.7718 0.5327 0.8547 0.3999 0.8148 0.2994 0.6105 0.6080 0.5757 0.6833 0.1922 0.5762 0.6974 0.5522 0.2537 0.4778 0.8570 0.7503 0.8393 0.7730 0.6968 0.7995 0.7805 0.8340 0.8275 0.7291 0.8559 0.8227 0.8444 0.8540 0.6166 0.8442 0.6193 0.8472 0.7746 0.8565 0.8517 0.6118 0.7387 0.8488 0.8443 0.7408 0.8391 0.7830 0.6261 0.8513 0.5305 0.8087 0.7502 0.8402 0.8390 0.7165 0.7905 0.4132 0.2908 0.5581 0.0604 0.6857 0.6709 0.5547 0.7357 0.5890 0.7312 0.3237 0.2115 0.8059 0.6936 0.2613 0.7492 0.2215 0.8280
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 28 29
6 6 6 6 6 6 7 6 7 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 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 1.00783 1.00783
1115.92515 2801.05481 3025.02162
0.99991 -0.00011 0.01311 0.00073 0.99890 -0.04697 -0.01309 0.04698 0.99881
1
0.07762 0.03092 0.02863
1.61726 0.64431 0.59660
90.29 124.29 146.73 216.38 281.10 383.94 388.35 411.54 431.63 461.39 476.03 491.67 578.50 611.40 721.50 792.72 887.80 967.90 1022.67 1110.61 1158.11 1193.19 1257.46 1267.32 1330.39 1384.41 1411.22 1508.80 1536.96 1574.14 1617.50 1620.00 1650.44 1668.57 1692.16 1737.08 1741.96 1787.66 1809.47 1835.69 1845.89 1866.60 1883.12 1966.44 1993.42 2061.87 2088.26 2096.96 2107.76 2143.77 2168.32 2201.39 2239.12 2267.84 2287.59 2310.81 2355.73 2360.27 2365.25 2369.15 2382.03 2396.80 2648.74 2707.67 4551.13 4585.90 4597.72 4617.42 4675.26 4677.66 4682.06 4688.58 4737.27 4755.08 4769.09 4784.95 4785.43 4811.52 4898.15 5360.29 5478.05
0.278599
0.290125
0.291069
0.241456
-513.672416
-513.660890
-513.659946
-513.709559
1.664028D-04
MUNgauss
RevisionA2.1
retrievium
07-Feb-2023
GDB_13 Smiles: CC1C2C(CC1N)C2N(C)N=C
RHF
6-31G(d)
(6D,10F)
C1
167.142248
|X|Y|Z|
37.548358 21.426034 18.224756
24.475495
6
|36.858105|
|12.431741|36.858105|
|7.631597|12.486493|36.858105|
|5.596958|7.727938|12.639390|36.858105|
|5.697744|7.722071|7.785470|12.558757|36.858105|
|7.374061|12.259762|7.796170|7.772609|12.314525|36.858105|
|6.670393|7.582332|5.119737|5.094111|7.466196|13.092298|53.358707|
|4.866236|7.213973|12.694920|12.770392|7.320661|6.459853|5.894869|36.858105|
|4.152623|6.168636|7.415780|7.435143|6.274392|6.316682|5.892726|13.303076|53.358707|
|3.739356|5.224191|5.803177|5.038368|4.402160|4.838568|4.972732|7.854358|17.925310|36.858105|
|3.358683|4.535284|5.240907|6.183814|5.682257|5.119002|5.178348|8.265062|19.034292|7.884005|53.358707|
|2.823896|3.640110|3.979541|4.395771|4.237965|4.049961|4.412697|5.510755|11.336583|6.927278|20.662064|36.858105|
|17.539998|8.796403|6.932235|4.848815|4.530708|5.413224|6.631477|4.514932|5.186996|3.599607|4.187271|2.626547|0.500000|
|17.592650|8.779996|5.523970|4.457315|4.883802|6.668319|9.957038|3.993910|4.963855|3.368898|4.126329|2.618355|0.301542|0.500000|
|17.514614|8.733323|6.955026|5.860524|6.053190|6.691479|8.530555|4.612057|5.193610|3.327354|4.378499|2.690845|0.302290|0.300576|0.500000|
|8.940203|17.535372|8.743038|5.763351|5.696701|8.785311|8.722366|6.298510|8.332163|5.882477|5.955930|3.657194|0.214265|0.214578|0.173445|0.500000|
|7.135667|8.539254|17.685516|8.432924|5.637866|5.571985|5.679704|8.655156|7.609760|4.906378|5.777232|3.392293|0.210697|0.142338|0.185569|0.192275|0.500000|
|4.703577|5.622800|8.418946|17.702582|8.534321|5.565246|5.655687|8.672000|7.621225|4.133941|7.005605|3.857929|0.118335|0.106152|0.144446|0.123685|0.201787|0.500000|
|4.350935|5.639658|5.757110|8.729112|17.564189|8.675171|8.522324|6.326767|8.387924|4.258361|8.753180|4.791719|0.100694|0.109178|0.125699|0.129007|0.123585|0.192571|0.500000|
|5.656220|6.399581|6.267628|8.951975|17.498258|8.767643|9.735268|5.468750|6.324953|3.546845|5.912937|3.445528|0.123862|0.136773|0.185895|0.132977|0.140198|0.215708|0.302123|0.500000|
|5.557615|8.902226|6.577527|6.534086|8.889619|17.658388|12.730990|6.441379|10.356035|5.759790|8.270196|4.850426|0.124453|0.146046|0.137140|0.230501|0.134509|0.133791|0.224158|0.176045|0.500000|
|4.945761|5.651679|4.278782|4.505802|6.689855|9.382121|25.883071|3.902718|5.534304|3.424031|5.131448|3.286134|0.107832|0.147809|0.133422|0.140583|0.098394|0.104868|0.177363|0.178024|0.234260|0.500000|
|6.987673|6.688667|4.833453|4.912903|7.027930|9.312217|25.875327|3.970217|5.132371|3.200483|4.592349|2.881205|0.139195|0.214826|0.204401|0.150511|0.113753|0.116309|0.159072|0.219365|0.183378|0.329072|0.500000|
|4.079859|5.369785|8.755115|8.789118|5.418910|4.748010|4.755154|17.599138|12.251968|6.858271|9.483527|5.072706|0.110529|0.094348|0.109660|0.136368|0.218855|0.219128|0.136892|0.123407|0.131265|0.088962|0.091370|0.500000|
|3.185478|4.160476|4.821843|4.370780|3.726618|3.868041|4.147086|6.581958|12.252310|17.459703|9.580209|6.802918|0.087088|0.079924|0.080668|0.125391|0.120764|0.105509|0.101915|0.086106|0.122162|0.080321|0.076089|0.186090|0.500000|
|3.432735|4.653728|4.675462|4.204379|3.989812|4.574015|4.929354|5.728029|12.382910|17.579840|9.322045|6.917482|0.090752|0.089207|0.084534|0.150130|0.110988|0.097273|0.110222|0.090662|0.159211|0.096501|0.086552|0.138873|0.299761|0.500000|
|4.264209|6.011047|6.570388|4.999529|4.284328|4.934065|5.100929|7.556979|12.595805|17.642658|7.867531|5.011793|0.117604|0.105150|0.101663|0.203333|0.159618|0.113710|0.109466|0.097981|0.154681|0.094456|0.091887|0.184070|0.299723|0.302455|0.500000|
|2.709230|3.463919|3.680510|3.804211|3.668592|3.721164|4.148928|4.841447|9.926317|7.674392|12.498660|17.676167|0.070926|0.070582|0.070468|0.100627|0.088828|0.092751|0.110585|0.084463|0.125011|0.085288|0.074851|0.125535|0.217030|0.242195|0.149098|0.500000|
|2.511959|3.122446|3.387198|3.850816|3.805515|3.523233|3.990450|4.466414|7.989149|4.986756|13.030357|17.719280|0.064923|0.065266|0.067655|0.085784|0.081889|0.097681|0.123075|0.088773|0.113421|0.084083|0.073566|0.117701|0.139902|0.139521|0.108682|0.287539|0.500000|
513.497446
-2731.500770
1010.758512
-72.777507
-1280.022317
766.071300
-513.951018
2.000883
4037FFFFFFFFFFEF
418DBFED1FFFFFFD
4124B20921642C83
40A4480000000000
BCC0000000000000
40E2BF8000000000