Version2.5
2022-11-24T01:58:01Z
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: CC1C(C)N(C=N)C(C=C)C1N
RHF
6-31G(d)
(6D,7F)
CC1C(C)N(C=N)C(C=C)C1N
C1[X(C9H17N3)]
81
C1
214
CC1C(C)N(C=N)C(C=C)C1N
N=CN1C(C)C(C(C1C=C)N)C
CC1C(C)N(C=N)C(C=C)C1N
InChIKey=FWGLSWMHCODEKB-UHFFFAOYSA-N
InChI=1S/C9H17N3/c1-4-8-9(11)6(2)7(3)12(8)5-10/h4-10H,1,11H2,2-3H3
InChI=1/C9H17N3/c1-4-8-9(11)6(2)7(3)12(8)5-10/h4-10H,1,11H2,2-3H3
CC1C(C)N(C=N)C(C=C)C1N
C01[X(C9H17N3)]
81
C1
214
CC1C(C)N(C=N)C(C=C)C1N
NCN1[C@H](C)[C@@H]([C@@H]([C@@H]1CC)N)C
CC[C@H]1[C@@H](N)[C@@H](C)[C@@H](C)N1CN
InChIKey=XIVKOMSUXCDMFS-KZVJFYERSA-N
InChI=1S/C9H21N3/c1-4-8-9(11)6(2)7(3)12(8)5-10/h6-9H,4-5,10-11H2,1-3H3/t6-,7+,8-,9-/m0/s1
InChI=1/C9H21N3/c1-4-8-9(11)6(2)7(3)12(8)5-10/h6-9H,4-5,10-11H2,1-3H3/t6-,7+,8-,9-/m0/s1
5.135429148329D+02
-2.727974437674D+03
764.3572030801
-514.0080497
1-A
2138.9845
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|
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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|A|A|A|A|A|A|A|A|A|
0.18351 0.19545 0.22293 0.23936 0.24736 0.26017 0.28309 0.28666 0.28937 0.29999 0.30528 0.31917 0.33547 0.33857 0.34242 0.35127 0.35597 0.35711 0.38217 0.38859 0.39796 0.41201 0.43654 0.45650 0.47561 0.50254 0.51148 0.52653 0.54331 0.55048 0.62597 0.69051 0.71345 0.72727 0.73888 0.76398 0.77771 0.78025 0.78959 0.81696 0.82493 0.83848 0.84205 0.86852 0.88190 0.89080 0.91741 0.94005 0.95428 0.97038 0.98795 1.00472 1.02192 1.03980 1.05000 1.06167 1.08731 1.09303 1.09751 1.12143 1.12995 1.13578 1.14923 1.15294 1.15883 1.16359 1.17859 1.19087 1.19190 1.20022 1.20895 1.22114 1.22994 1.24194 1.25500 1.25953 1.28414 1.28967 1.30287 1.31480 1.34988 1.38224 1.40072 1.44696 1.45490 1.48840 1.53774 1.59025 1.60284 1.61873 1.63444 1.66708 1.71972 1.74005 1.76181 1.78277 1.80987 1.87282 1.89189 1.96468 1.96712 2.01174 2.02260 2.03715 2.05775 2.07115 2.10355 2.11648 2.15440 2.17183 2.19490 2.22147 2.26937 2.27840 2.29700 2.31614 2.33062 2.34321 2.37270 2.38480 2.42504 2.43376 2.46344 2.48965 2.50044 2.52721 2.55111 2.55634 2.59106 2.61357 2.62916 2.66054 2.67601 2.68234 2.70233 2.74444 2.77974 2.80594 2.81970 2.86030 2.88429 2.89901 2.92248 2.96040 2.99705 3.02327 3.03933 3.08570 3.10873 3.15087 3.17668 3.22294 3.25078 3.30787 3.35209 3.50747 4.25357 4.27351 4.51323 4.58844 4.62141 4.66616 4.72700 4.81906 4.84281 4.93949 5.13291 5.18222
14.12096
1.4346 -1.1962 0.1772
1.8763
|XX|YY|ZZ|XY|XZ|YZ|
-83.1850 -68.4668 -72.7425 -4.8339 -3.0174 -1.2242
|XX|YY|ZZ|XY|XZ|YZ|
-8.3869 6.3313 2.0556 -4.8339 -3.0174 -1.2242
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
11.6765 -28.0537 4.9864 -22.2553 -3.2049 2.8677 -0.7899 6.0347 -1.9459 -1.6733
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1656.2275 -906.9517 -297.4624 -20.5158 -17.2924 42.0000 3.3324 -0.4345 8.2235 -399.5690 -319.1076 -212.9723 -4.2174 -8.8845 -5.2268
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|
42.1090 79.0044 101.8757 141.9311 205.2154 219.2750 242.9605 245.6479 257.1309 294.3754 305.2001 320.1554 328.4051 374.5473 464.9215 478.9358 483.2655 523.7503 634.9571 708.8025 765.2009 807.7553 825.9995 884.7398 905.6379 948.5899 991.2684 1024.3722 1064.0232 1069.6472 1074.4058 1105.7540 1142.0463 1147.5451 1177.1246 1194.9788 1217.7886 1236.3125 1266.5666 1279.7436 1309.9751 1319.3133 1327.6355 1407.0835 1428.9404 1437.1843 1449.0586 1486.8223 1497.6667 1513.3969 1529.2637 1531.9763 1569.6893 1573.6343 1576.0801 1586.9861 1599.1538 1635.1430 1635.7599 1645.9141 1650.5933 1847.4638 1875.9614 1883.8934 3178.8811 3195.5144 3201.3209 3208.3554 3215.1487 3254.4020 3261.9069 3263.3942 3270.8306 3292.8246 3312.2246 3325.1998 3348.5836 3405.6172 3741.0484 3764.1853 3823.3492
3.6880 2.7360 3.6782 3.6987 3.6908 2.2404 1.5958 1.6032 1.2096 1.7346 1.9782 1.6035 1.7727 3.1473 3.8229 2.8178 3.2170 2.8198 2.7942 2.2986 2.7573 2.4696 2.4618 1.6913 1.8260 2.2771 1.9893 1.8565 1.3728 1.6434 1.4290 1.5808 1.2074 1.4697 1.6570 1.3464 1.6878 2.2345 2.1624 1.6769 2.0015 1.6277 2.7806 1.3486 1.3449 1.4771 1.7413 1.2998 1.3489 1.6871 1.5476 1.3122 1.3348 1.3695 1.2926 1.6866 1.2457 1.0533 1.0653 1.0454 1.0618 1.0998 4.3367 5.3746 1.0855 1.0825 1.0781 1.0494 1.0434 1.0889 1.0980 1.0923 1.1002 1.1020 1.0986 1.0606 1.0951 1.1157 1.0508 1.0769 1.0930
0.0039 0.0101 0.0225 0.0439 0.0916 0.0635 0.0555 0.0570 0.0471 0.0886 0.1086 0.0968 0.1126 0.2601 0.4869 0.3808 0.4427 0.4557 0.6637 0.6804 0.9512 0.9494 0.9896 0.7800 0.8824 1.2072 1.1517 1.1478 0.9157 1.1079 0.9719 1.1388 0.9278 1.1403 1.3527 1.1328 1.4748 2.0123 2.0438 1.6181 2.0236 1.6692 2.8876 1.5732 1.6179 1.7976 2.1542 1.6930 1.7826 2.2767 2.1325 1.8145 1.9377 1.9980 1.8918 2.5027 1.8770 1.6592 1.6795 1.6685 1.7044 2.2116 8.9920 11.2386 6.4632 6.5125 6.5097 6.3645 6.3550 6.7947 6.8831 6.8536 6.9348 7.0396 7.1009 6.9091 7.2351 7.6243 8.6648 8.9904 9.4138
0.3889 1.0404 1.2454 4.4849 8.7432 10.5512 4.9510 4.9559 2.6890 1.2699 5.7143 41.6844 31.0219 6.5688 13.3502 17.4722 0.9432 2.4127 2.7226 31.1427 24.6990 37.9978 0.3976 33.8849 10.6762 2.6143 81.6298 44.9202 88.3971 9.7474 37.1756 1.1048 9.2876 1.1893 6.5166 11.0082 8.2845 11.6724 89.6537 22.6071 109.7790 22.3729 17.3614 1.9785 20.5935 32.3922 12.0717 5.2241 16.0777 63.6873 36.1223 59.5155 9.1173 22.5095 6.2291 20.5476 5.6162 2.7934 0.2986 7.1107 1.0726 39.5906 16.4956 383.1491 12.8082 5.4412 48.4145 53.7412 28.3508 38.9117 33.6082 78.1011 41.6860 54.9882 29.2362 17.8208 5.9083 24.7692 0.3212 0.4667 1.6236
1.8510 7.1473 1.7965 1.7836 1.1958 0.4520 1.2747 0.7556 0.5455 0.0986 0.6057 3.5878 2.1343 3.4594 5.3530 2.1132 5.1299 2.2791 4.1780 5.7657 2.3736 4.8234 7.7682 5.0900 3.6446 4.3449 3.5728 3.3220 1.5255 5.5271 2.4901 5.5241 1.2889 5.4127 2.6097 1.9079 0.9042 3.7987 2.5199 10.3117 1.6199 1.3888 0.8365 8.1640 9.4218 6.3313 9.3853 8.3810 14.5147 4.2249 6.5057 9.4938 4.9280 1.1371 3.9518 5.5586 13.6591 19.3449 20.9737 7.9638 6.6698 4.9691 46.1458 38.1261 32.2119 15.2440 62.4178 62.4565 189.3413 68.7775 75.3316 99.1163 91.0724 38.3741 40.4612 62.5920 78.6528 82.8310 72.0297 207.1030 41.1848
0.7494 0.7488 0.7312 0.7036 0.6952 0.7393 0.6741 0.7467 0.6356 0.4648 0.6838 0.7309 0.6962 0.1416 0.3513 0.7134 0.4029 0.2164 0.3220 0.3569 0.0776 0.2201 0.0566 0.6357 0.4565 0.7191 0.5510 0.7417 0.6991 0.7482 0.6328 0.7489 0.4580 0.5551 0.5748 0.7316 0.3990 0.6562 0.6432 0.7014 0.7271 0.5496 0.6249 0.7105 0.2467 0.5901 0.6919 0.4094 0.6822 0.7497 0.6621 0.7369 0.5956 0.6001 0.6143 0.0952 0.3234 0.7451 0.7499 0.6459 0.7452 0.6379 0.1522 0.3888 0.6820 0.5324 0.7126 0.1526 0.0096 0.1897 0.2928 0.4779 0.7099 0.6791 0.7287 0.1356 0.2901 0.5839 0.1307 0.3181 0.7037
0.8567 0.8564 0.8448 0.8260 0.8202 0.8501 0.8053 0.8550 0.7772 0.6346 0.8122 0.8445 0.8209 0.2481 0.5199 0.8327 0.5743 0.3558 0.4872 0.5261 0.1441 0.3607 0.1072 0.7773 0.6269 0.8366 0.7105 0.8517 0.8229 0.8560 0.7751 0.8565 0.6283 0.7139 0.7300 0.8450 0.5704 0.7924 0.7828 0.8245 0.8420 0.7093 0.7691 0.8308 0.3957 0.7422 0.8179 0.5809 0.8111 0.8570 0.7967 0.8485 0.7466 0.7501 0.7611 0.1739 0.4887 0.8539 0.8571 0.7849 0.8540 0.7790 0.2642 0.5599 0.8110 0.6949 0.8322 0.2647 0.0190 0.3190 0.4530 0.6467 0.8304 0.8089 0.8430 0.2389 0.4497 0.7373 0.2311 0.4827 0.8261
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 7 6 7 6 6 6 6 7 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 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 1.00783 1.00783
1449.51056 2173.78893 3092.09079
0.99919 -0.04015 -0.00013 0.04014 0.99910 -0.01354 0.00068 0.01352 0.99991
1
0.05975 0.03984 0.02801
1.24507 0.83023 0.58366
60.59 113.67 146.58 204.21 295.26 315.49 349.57 353.43 369.95 423.54 439.11 460.63 472.50 538.89 668.92 689.08 695.31 753.56 913.56 1019.81 1100.95 1162.18 1188.43 1272.94 1303.01 1364.81 1426.21 1473.84 1530.89 1538.98 1545.83 1590.93 1643.15 1651.06 1693.62 1719.31 1752.13 1778.78 1822.31 1841.27 1884.76 1898.20 1910.17 2024.48 2055.93 2067.79 2084.87 2139.21 2154.81 2177.44 2200.27 2204.17 2258.43 2264.11 2267.63 2283.32 2300.83 2352.61 2353.49 2368.10 2374.84 2658.09 2699.09 2710.50 4573.70 4597.63 4605.99 4616.11 4625.88 4682.36 4693.16 4695.30 4706.00 4737.64 4765.55 4784.22 4817.86 4899.92 5382.53 5415.82 5500.95
0.277853
0.290210
0.291155
0.239623
-513.730197
-513.717839
-513.716895
-513.768426
1.728358D-04
MUNgauss
RevisionA2.1
retrievium
24-Nov-2022
GDB_13 Smiles: CC1C(C)N(C=N)C(C=C)C1N
RHF
6-31G(d)
(6D,10F)
C1
167.142248
|X|Y|Z|
34.160627 27.211362 15.217476
24.184637
5
|36.858105|
|12.497014|36.858105|
|7.291722|12.324657|36.858105|
|6.318487|7.274872|12.456650|36.858105|
|5.092289|8.075894|12.955291|7.666001|53.358707|
|3.841573|5.319340|7.792630|5.848537|18.976014|36.858105|
|3.192134|4.233590|5.298668|4.250387|11.193667|15.146422|53.358707|
|4.987900|7.951642|7.782458|5.341139|17.717629|7.761290|9.197413|36.858105|
|3.786875|5.075592|5.150977|4.259564|10.447816|6.133965|8.472067|12.636692|36.858105|
|3.181804|4.023311|3.894438|3.303858|7.049242|4.597293|6.872650|7.626821|14.460549|36.858105|
|7.349006|12.402845|7.817451|5.635828|11.022932|5.206694|6.049242|12.305701|7.460889|5.602828|36.858105|
|6.502265|7.651987|6.016121|5.459128|8.234355|4.264958|5.043597|7.473533|6.566895|5.072091|13.102397|53.358707|
|17.530813|8.803425|6.633935|6.022534|6.149778|3.617261|4.085460|4.186239|3.247678|2.773921|5.409322|6.537912|0.500000|
|17.558506|8.854348|5.397104|4.680279|5.788767|3.323646|3.913421|4.494615|3.532884|3.089216|6.705985|8.176807|0.301746|0.500000|
|17.621481|8.753468|6.510607|6.772554|6.485303|3.625513|4.109467|4.598350|3.710516|3.094726|6.610526|9.704794|0.300486|0.303210|0.500000|
|8.964538|17.513987|8.999804|5.527715|9.408134|5.082741|5.735520|7.152230|4.605116|3.850496|9.041088|7.723543|0.214529|0.216568|0.173784|0.500000|
|6.185363|8.844742|17.523132|8.983534|12.338913|7.409574|7.005303|6.027067|4.237947|3.390647|5.777862|6.176639|0.177492|0.133258|0.147399|0.234771|0.500000|
|6.059432|6.605822|8.714622|17.587137|9.282208|5.102456|5.344631|5.318269|4.524261|3.469938|5.900613|8.965785|0.148625|0.129107|0.201429|0.136099|0.173715|0.500000|
|4.674876|5.389382|8.832185|17.547777|9.535688|6.270099|6.110344|4.724533|3.985232|3.127878|4.539731|5.989749|0.128179|0.103068|0.136056|0.124759|0.214716|0.302523|0.500000|
|6.740860|6.494966|8.785350|17.559611|7.573098|4.561975|4.780321|4.299187|3.495057|2.835786|4.772664|6.359955|0.199083|0.135620|0.204306|0.143569|0.217159|0.301460|0.302092|0.500000|
|3.688476|4.807724|7.446263|6.269399|12.677255|17.569129|12.560469|5.627037|4.639723|3.662316|4.363879|5.093761|0.100253|0.087387|0.097646|0.127295|0.220403|0.142484|0.208371|0.138080|0.500000|
|2.814503|3.570110|4.444841|3.777912|8.229994|10.216694|25.870716|4.997619|4.757013|4.096879|3.627649|4.260425|0.075097|0.070755|0.074431|0.099510|0.125358|0.096279|0.114580|0.089074|0.239452|0.500000|
|4.471642|6.825531|6.365023|4.387806|12.358434|7.027000|9.311787|17.516987|8.985408|7.205258|8.806211|7.587330|0.108165|0.116485|0.110249|0.202456|0.155394|0.116902|0.110792|0.103362|0.143969|0.141688|0.500000|
|3.589899|4.588886|4.964083|4.483825|9.744857|5.949911|7.907968|8.648200|17.684598|9.176777|6.212460|8.649886|0.086359|0.091330|0.101569|0.111787|0.112252|0.138140|0.119604|0.100219|0.130460|0.128591|0.174447|0.500000|
|3.119913|3.935542|3.666367|3.036004|6.365884|4.209902|6.354528|6.913163|9.084256|17.688213|5.339782|6.179937|0.076076|0.086024|0.082232|0.109549|0.091160|0.086584|0.079323|0.073930|0.094397|0.106930|0.212663|0.173619|0.500000|
|2.766547|3.343853|3.291388|2.927264|5.713240|3.883388|5.842556|5.473121|9.106857|17.716627|4.415154|5.882724|0.067838|0.074919|0.076179|0.088413|0.080690|0.086449|0.078253|0.070620|0.089228|0.101457|0.142769|0.218918|0.289242|0.500000|
|6.395750|8.806374|5.671144|4.328266|7.956851|4.267052|5.272898|8.801207|6.338488|5.497515|17.582084|12.686667|0.135110|0.187207|0.154752|0.227432|0.130110|0.124064|0.100853|0.107745|0.100945|0.089718|0.225510|0.142023|0.158098|0.120511|0.500000|
|4.951871|5.683241|4.730433|4.336227|6.953328|3.845470|4.776851|6.701593|6.986102|5.783175|9.404154|25.891548|0.107806|0.134935|0.146878|0.129454|0.104734|0.141802|0.102834|0.104892|0.092870|0.082755|0.145415|0.186067|0.140422|0.139597|0.233088|0.500000|
|5.834539|6.819882|6.408368|6.488811|8.909584|4.601466|5.295015|7.039606|6.555633|4.810091|9.307322|25.900639|0.126516|0.140520|0.188047|0.139980|0.130397|0.245199|0.144982|0.145553|0.113714|0.091643|0.141731|0.198932|0.115168|0.117193|0.182804|0.329815|0.500000|
513.542982
-2727.974684
1008.847602
-72.781209
-1278.365309
764.357258
-514.008051
2.000906
400FFFFFFFFFFFF4
4190526437FFFFFD
4126B56A0B216428
4080280000000000
BFF0000000000000
40BEED0000000000