Version2.5
2022-12-21T13:46:17Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
26-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CN2N=CCCCC(N)C12
RHF
6-31G(d)
(6D,7F)
CC1CN2N=CCCCC(N)C12
C1[X(C9H17N3)]
81
C1
214
CC1CN2N=CCCCC(N)C12
NC1CCCC=NN2C1C(C)C2
CC1CN2N=CCCCC(N)C12
InChIKey=SIGPTDBGCDZRBZ-UHFFFAOYSA-N
InChI=1S/C9H17N3/c1-7-6-12-9(7)8(10)4-2-3-5-11-12/h5,7-9H,2-4,6,10H2,1H3
InChI=1/C9H17N3/c1-7-6-12-9(7)8(10)4-2-3-5-11-12/h5,7-9H,2-4,6,10H2,1H3
CC1CN2N=CCCCC(N)C12
C01[X(C9H17N3)]
81
C1
214
CC1CN2N=CCCCC(N)C12
N[C@@H]1CCCCN[N@]2[C@H]1[C@@H](C)C2
C[C@H]1CN2NCCCC[C@@H](N)[C@H]12
InChIKey=FCYIKLSIVRCYTI-YIZRAAEISA-N
InChI=1S/C9H19N3/c1-7-6-12-9(7)8(10)4-2-3-5-11-12/h7-9,11H,2-6,10H2,1H3/t7-,8+,9-/m0/s1
InChI=1/C9H19N3/c1-7-6-12-9(7)8(10)4-2-3-5-11-12/h7-9,11H,2-6,10H2,1H3/t7-,8+,9-/m0/s1
5.135580969855D+02
-2.754527342253D+03
777.4007920427
-513.9616642
1-A
2018.1165
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|
-15.56479 -15.56070 -15.53884 -11.25393 -11.25101 -11.24705 -11.23564 -11.22585 -11.21616 -11.21612 -11.21540 -11.21080 -1.31176 -1.19188 -1.16582 -1.05736 -1.01865 -0.98086 -0.94003 -0.89849 -0.84404 -0.79058 -0.76137 -0.71943 -0.67326 -0.66453 -0.63483 -0.63196 -0.61187 -0.58870 -0.58378 -0.57328 -0.56009 -0.54738 -0.53610 -0.51658 -0.50906 -0.47641 -0.47208 -0.46819 -0.44926 -0.44301 -0.43051 -0.39291 -0.37819 -0.31929
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.19140 0.21412 0.24013 0.24888 0.26613 0.27355 0.28265 0.29448 0.30222 0.31083 0.32005 0.32243 0.33256 0.33775 0.34327 0.35132 0.36029 0.37635 0.37974 0.39534 0.40832 0.41692 0.44166 0.45355 0.46499 0.47482 0.48754 0.50916 0.53611 0.56268 0.61949 0.70716 0.73228 0.74090 0.74868 0.75374 0.75905 0.80609 0.81580 0.82220 0.83598 0.84830 0.87522 0.89759 0.90593 0.91605 0.93243 0.94579 0.96216 0.97860 0.98966 0.99330 1.01899 1.03760 1.04770 1.05725 1.08214 1.10354 1.11039 1.11327 1.12782 1.14232 1.15391 1.15959 1.16384 1.17670 1.18565 1.19820 1.20267 1.21339 1.22375 1.22545 1.23389 1.23553 1.25177 1.26252 1.26636 1.27095 1.28304 1.29402 1.31721 1.33050 1.36325 1.38213 1.44242 1.46127 1.50879 1.56680 1.60994 1.65032 1.69432 1.75003 1.75848 1.79497 1.80535 1.82683 1.87792 1.89841 1.92680 1.96011 1.96221 2.01079 2.04305 2.07189 2.09851 2.11135 2.14458 2.16307 2.17852 2.18722 2.20973 2.22962 2.27144 2.29170 2.30918 2.33182 2.34750 2.35769 2.38297 2.39677 2.41486 2.44323 2.48450 2.49864 2.50586 2.52100 2.54302 2.58886 2.60555 2.63109 2.64767 2.68639 2.68930 2.71018 2.73008 2.75497 2.77625 2.78766 2.82447 2.84289 2.87014 2.88924 2.92085 2.96724 2.98424 3.01436 3.04718 3.07318 3.09250 3.10807 3.12779 3.18033 3.22782 3.34281 3.38832 3.52475 4.27104 4.44664 4.54007 4.59917 4.61074 4.73839 4.78426 4.83359 4.93564 4.99956 5.09514 5.28746
13.89647
0.3082 -2.8032 0.1033
2.8220
|XX|YY|ZZ|XY|XZ|YZ|
-69.7072 -74.5912 -74.3663 -0.0224 0.1584 3.1361
|XX|YY|ZZ|XY|XZ|YZ|
3.1811 -1.7030 -1.4781 -0.0224 0.1584 3.1361
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-9.0292 -26.0205 -6.6163 -6.9499 6.8595 -0.9002 2.8946 -5.7021 -4.4879 2.6518
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1567.0290 -773.9852 -372.9942 1.2967 14.4889 19.6928 38.9508 2.8132 21.0310 -370.2344 -325.8115 -182.8190 -3.5091 13.7498 -1.8147
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|
51.2662 133.6086 166.9127 182.1126 205.3842 246.1823 269.4802 293.6260 323.9100 337.8426 387.5339 398.0697 453.0384 475.2413 544.4983 572.8859 641.7683 747.8747 785.7008 818.1127 884.1299 905.4578 908.1014 958.8423 963.8340 984.7108 1017.8284 1034.0939 1077.0936 1105.9595 1123.9939 1168.5921 1187.1152 1192.4197 1215.4220 1216.9935 1266.1676 1273.7552 1295.5171 1312.0659 1327.1494 1344.8196 1381.2398 1407.2887 1413.7017 1428.2912 1448.0015 1497.9481 1520.8329 1523.9231 1536.5099 1538.0101 1554.9957 1567.1768 1573.2031 1594.5989 1613.2434 1632.6044 1641.1798 1642.6325 1654.5193 1674.1352 1839.6583 1932.9941 3103.5430 3150.6874 3173.3426 3183.6444 3193.5118 3199.7563 3205.8434 3223.5600 3230.0655 3252.2776 3259.8793 3264.1477 3268.7941 3300.2117 3308.9499 3721.8850 3803.2582
3.1780 2.9394 2.3036 3.3189 1.6976 1.5117 1.9604 3.6455 1.1820 2.5288 2.9454 2.6168 3.3769 2.7360 2.5127 4.1706 3.1564 2.5385 2.8308 3.4224 2.2959 1.8180 2.5535 1.6743 1.8716 2.1637 1.2256 1.3929 1.9005 2.6391 1.7780 2.8013 1.8330 2.1370 2.4268 1.9650 2.1836 1.2403 2.3073 3.3993 1.3024 1.2700 1.3743 1.2385 1.2363 1.2600 1.4593 1.4125 1.3191 1.4438 1.4266 1.4831 1.3996 1.3537 1.4889 1.6504 1.0939 1.0816 1.0495 1.0550 1.0968 1.1374 1.0931 9.2583 1.0831 1.0831 1.0738 1.0730 1.0433 1.0584 1.0749 1.0902 1.0903 1.1021 1.1029 1.0890 1.1026 1.0904 1.0897 1.0511 1.0935
0.0049 0.0309 0.0378 0.0649 0.0422 0.0540 0.0839 0.1852 0.0731 0.1701 0.2606 0.2443 0.4084 0.3641 0.4389 0.8065 0.7660 0.8365 1.0296 1.3496 1.0574 0.8782 1.2407 0.9069 1.0244 1.2361 0.7481 0.8776 1.2991 1.9019 1.3234 2.2539 1.5219 1.7902 2.1122 1.7147 2.0626 1.1856 2.2816 3.4479 1.3516 1.3533 1.5448 1.4451 1.4558 1.5145 1.8027 1.8673 1.7977 1.9755 1.9844 2.0670 1.9939 1.9589 2.1711 2.4726 1.6774 1.6985 1.6655 1.6772 1.7690 1.8782 2.1796 20.3818 6.1467 6.3348 6.3711 6.4076 6.2688 6.3847 6.5089 6.6748 6.7023 6.8684 6.9056 6.8360 6.9413 6.9970 7.0294 8.5788 9.3191
0.6572 0.9530 0.5926 2.5165 0.4097 0.7317 2.5968 1.5659 42.8844 0.9761 6.2799 2.3893 4.2405 1.5429 3.4329 1.6130 5.5239 10.8712 1.5974 17.4369 10.8943 5.0420 4.6698 11.2461 34.7006 4.4019 5.1560 55.7509 1.7433 22.8731 3.2206 7.1308 5.1138 2.8478 11.4210 3.3005 1.0670 3.0207 19.8386 25.5805 2.1685 1.4177 0.7122 2.1248 1.7551 0.2506 21.0637 19.9991 3.3878 3.4807 2.2886 2.1265 4.3249 3.5442 5.8192 5.3604 9.8329 0.3237 4.3120 3.1602 7.4540 8.6175 53.5921 43.4014 77.9731 42.4663 13.3730 63.9188 27.9205 115.0090 87.5940 17.6567 25.3536 51.2290 16.9447 3.4787 108.5125 31.2220 60.8463 0.3814 0.0457
0.2568 0.4361 0.1688 0.8502 1.0911 1.2329 0.2635 1.5228 0.7083 2.6080 1.5674 1.3580 2.1574 0.7028 5.2836 4.9586 3.9369 2.8059 12.3562 0.6949 2.7728 1.3177 5.2810 2.4177 4.3002 10.3129 3.1699 9.9120 1.4786 3.6885 6.1870 3.7871 1.6157 5.4279 3.2008 3.2244 5.9808 2.6081 5.1603 3.2924 4.9939 1.8763 1.8394 4.0600 11.6044 4.2381 4.9708 5.2861 3.1942 4.0969 9.7523 2.7468 4.0180 2.1896 2.3424 3.4939 16.8363 13.1331 18.7855 13.2550 7.4106 12.1952 6.7212 28.3278 68.9529 38.5883 45.1803 83.0254 35.8145 130.1249 294.8598 23.4199 94.2750 84.0011 44.7828 78.8715 98.4592 26.9258 166.3253 103.1560 70.8755
0.7154 0.7272 0.7334 0.7433 0.4565 0.3995 0.5547 0.7497 0.7024 0.7500 0.5211 0.3062 0.5865 0.6440 0.0933 0.3466 0.2340 0.1874 0.0779 0.5650 0.4322 0.1809 0.4885 0.2387 0.5894 0.5702 0.7309 0.5790 0.5504 0.7488 0.6179 0.5524 0.5367 0.6891 0.6639 0.7473 0.0315 0.6965 0.5920 0.7404 0.6501 0.7484 0.7261 0.7364 0.7490 0.7460 0.4671 0.6366 0.6869 0.6937 0.6985 0.6152 0.4811 0.6400 0.7479 0.7240 0.6829 0.7474 0.7316 0.7463 0.6971 0.7098 0.6248 0.2788 0.4103 0.3559 0.3281 0.7255 0.2031 0.0428 0.1161 0.7325 0.5050 0.7107 0.6892 0.4810 0.4328 0.4551 0.2618 0.1249 0.7494
0.8341 0.8420 0.8462 0.8528 0.6268 0.5710 0.7136 0.8570 0.8252 0.8571 0.6852 0.4688 0.7394 0.7834 0.1707 0.5148 0.3792 0.3156 0.1445 0.7221 0.6035 0.3064 0.6563 0.3854 0.7417 0.7263 0.8445 0.7334 0.7100 0.8563 0.7638 0.7117 0.6985 0.8159 0.7980 0.8554 0.0612 0.8211 0.7437 0.8508 0.7879 0.8561 0.8413 0.8482 0.8565 0.8546 0.6368 0.7779 0.8144 0.8192 0.8225 0.7618 0.6497 0.7805 0.8558 0.8399 0.8116 0.8554 0.8450 0.8547 0.8215 0.8303 0.7691 0.4360 0.5819 0.5250 0.4941 0.8409 0.3376 0.0821 0.2081 0.8456 0.6711 0.8309 0.8160 0.6495 0.6041 0.6256 0.4150 0.2221 0.8568
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 7 7 6 6 6 6 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 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 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
1289.03595 2212.99577 2755.13239
0.99997 0.00289 -0.00782 -0.00284 0.99997 0.00652 0.00784 -0.00650 0.99995
1
0.06719 0.03914 0.03144
1.40007 0.81552 0.65505
73.76 192.23 240.15 262.02 295.50 354.20 387.72 422.46 466.03 486.08 557.57 572.73 651.82 683.77 783.41 824.25 923.36 1076.02 1130.45 1177.08 1272.07 1302.75 1306.56 1379.56 1386.74 1416.78 1464.43 1487.83 1549.70 1591.23 1617.18 1681.34 1707.99 1715.63 1748.72 1750.98 1821.73 1832.65 1863.96 1887.77 1909.47 1934.90 1987.30 2024.77 2034.00 2054.99 2083.35 2155.21 2188.14 2192.59 2210.69 2212.85 2237.29 2254.82 2263.49 2294.27 2321.10 2348.95 2361.29 2363.38 2380.48 2408.71 2646.86 2781.15 4465.31 4533.14 4565.73 4580.55 4594.75 4603.74 4612.49 4637.98 4647.34 4679.30 4690.24 4696.38 4703.07 4748.27 4760.84 5354.96 5472.04
0.280805
0.291609
0.292554
0.244655
-513.680859
-513.670055
-513.669111
-513.717009
1.606507D-04
MUNgauss
RevisionA2.1
retrievium
21-Dec-2022
GDB_13 Smiles: CC1CN2N=CCCCC(N)C12
RHF
6-31G(d)
(6D,10F)
C1
167.142248
|X|Y|Z|
24.187141 17.078699 33.784719
24.076123
10
|36.858105|
|12.543408|36.858105|
|7.201204|12.365560|36.858105|
|5.514343|9.143865|13.076370|53.358707|
|4.212426|5.704832|7.856470|18.623729|53.358707|
|3.466304|4.485584|5.357993|11.519072|20.652441|36.858105|
|3.166739|4.077679|4.384867|8.948126|10.230175|12.599629|36.858105|
|3.413561|4.585703|4.638016|9.246483|8.222311|7.239141|12.394441|36.858105|
|4.047695|5.495070|4.764913|8.896979|6.997166|5.428567|7.161601|12.311738|36.858105|
|5.231339|7.106026|5.473537|10.098371|7.672169|5.483763|6.045050|7.127358|12.405495|36.858105|
|4.130930|4.939316|4.268969|7.653145|7.052103|5.516027|6.147692|5.925405|7.773666|13.017658|53.358707|
|7.218779|12.355291|9.171458|17.711085|10.610837|6.206817|5.585702|5.976125|7.394224|12.473237|10.616935|36.858105|
|17.538197|8.817229|6.339476|6.317711|4.981642|3.043124|2.793708|3.029903|3.480404|4.159515|4.590159|5.364409|0.500000|
|17.528819|8.807345|5.357670|6.323655|4.982925|3.159272|3.001248|3.275951|4.056300|5.344314|5.784308|6.369632|0.301987|0.500000|
|17.545048|8.801297|6.636923|7.090599|5.833563|3.486123|3.079636|3.167294|3.625620|4.740970|5.514339|6.638652|0.301504|0.301237|0.500000|
|8.852077|17.551460|8.781894|10.144066|6.583445|4.052585|3.929677|4.769944|5.951385|6.755600|6.159973|8.767599|0.211944|0.211243|0.172907|0.500000|
|5.742322|8.389522|17.576048|12.056333|8.574817|4.653893|3.951653|4.297213|4.238613|4.452372|4.829819|6.295010|0.157337|0.124635|0.143854|0.212632|0.500000|
|6.843751|8.674066|17.508307|12.222660|10.073411|4.991492|3.905937|3.870518|3.926068|4.632981|5.343170|7.347329|0.169570|0.139598|0.203637|0.172803|0.298402|0.500000|
|3.001313|3.669260|4.346175|8.064623|13.228313|17.629574|8.726318|5.367427|4.222967|4.301273|6.234675|4.749587|0.074407|0.076540|0.085612|0.092424|0.108100|0.119018|0.500000|
|2.714829|3.384914|3.705890|6.918802|8.082200|9.187131|17.494688|8.932345|5.417279|4.525800|6.295721|4.281283|0.068111|0.071581|0.073612|0.092082|0.096751|0.093512|0.225726|0.500000|
|3.036615|3.754904|3.835824|7.366819|8.253716|9.029845|17.575768|8.753494|6.716550|6.164643|10.128603|5.232550|0.073690|0.081810|0.083066|0.099508|0.094560|0.097744|0.207770|0.305082|0.500000|
|3.507083|4.852324|5.240486|10.247113|8.617525|6.869064|8.897196|17.639731|8.810600|5.963433|6.473890|5.784070|0.088382|0.091018|0.089311|0.143941|0.142220|0.116904|0.142436|0.208308|0.173885|0.500000|
|2.904486|3.701569|3.699840|6.681126|6.234161|5.489714|8.990610|17.514257|8.957739|5.461116|6.662307|4.511637|0.073056|0.078810|0.075108|0.108869|0.098250|0.088312|0.124884|0.232500|0.205619|0.305421|0.500000|
|4.219538|5.804374|4.846216|8.212384|6.155838|4.503530|5.435307|8.892790|17.537365|8.906803|7.710783|6.590379|0.103470|0.117805|0.100787|0.196595|0.124898|0.107718|0.100172|0.124003|0.137212|0.230523|0.204096|0.500000|
|3.461934|4.326075|3.765729|6.547717|5.599501|4.484339|6.047617|8.828959|17.496374|9.010097|10.039188|5.491633|0.083941|0.099491|0.087506|0.129055|0.094890|0.089996|0.102704|0.136099|0.174626|0.177743|0.234158|0.306025|0.500000|
|5.647127|6.923034|4.835698|7.723777|5.974402|4.186358|4.525124|5.384208|8.988589|17.410472|12.271440|9.006799|0.123799|0.176735|0.135806|0.194659|0.112509|0.115557|0.096072|0.100887|0.128839|0.132647|0.125073|0.227618|0.217580|0.500000|
|4.342066|4.833339|4.119771|6.893309|6.480911|4.807953|4.878433|4.600876|5.713406|9.315691|25.870525|7.246705|0.096784|0.125998|0.123147|0.118376|0.094043|0.109657|0.115980|0.107374|0.157992|0.109241|0.108512|0.127956|0.151140|0.219674|0.500000|
|3.558268|4.106300|3.556857|6.087184|5.669019|4.542386|5.394121|5.424592|7.220806|9.333867|25.864026|5.733056|0.082996|0.104330|0.095814|0.109413|0.085187|0.091000|0.108954|0.119082|0.186869|0.119340|0.134335|0.149097|0.226512|0.220756|0.328970|0.500000|
|6.983931|8.838124|7.529299|12.335714|10.063211|5.878901|4.957148|4.778890|5.529317|8.876997|10.549046|17.451877|0.141823|0.171820|0.208501|0.173953|0.146971|0.204503|0.133024|0.108410|0.136265|0.126234|0.105477|0.135421|0.125876|0.199087|0.234982|0.154543|0.500000|
513.557367
-2754.525211
1022.386770
-72.781439
-1291.362513
777.400848
-513.961665
2.000787
BD1B1FFFFFFFFFF8
418DC118B7FFFFFC
4124B2D98B21642A
40F538D000000001
4030000000000000
418D048C10000003