Version2.5
2022-11-24T07:11:37Z
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: CC1CCN(C)N=C(C)CC1N
RHF
6-31G(d)
(6D,7F)
CC1CCN(C)N=C(C)CC1N
C1[X(C9H19N3)]
87
C1
218
CC1CCN(C)N=C(C)CC1N
NC1CC(=NN(CCC1C)C)C
CC1CCN(C)N=C(C)CC1N
InChIKey=BPWALMHAZDIRND-UHFFFAOYSA-N
InChI=1S/C9H19N3/c1-7-4-5-12(3)11-8(2)6-9(7)10/h7,9H,4-6,10H2,1-3H3
InChI=1/C9H19N3/c1-7-4-5-12(3)11-8(2)6-9(7)10/h7,9H,4-6,10H2,1-3H3
CC1CCN(C)N=C(C)CC1N
C01[X(C9H19N3)]
87
C1
218
CC1CCN(C)N=C(C)CC1N
C[C@H]1NN(C)CC[C@@H]([C@@H](C1)N)C
C[C@@H]1C[C@@H](N)[C@@H](C)CCN(C)N1
InChIKey=RABHSYGYKDUZPQ-DJLDLDEBSA-N
InChI=1S/C9H21N3/c1-7-4-5-12(3)11-8(2)6-9(7)10/h7-9,11H,4-6,10H2,1-3H3/t7-,8+,9+/m0/s1
InChI=1/C9H21N3/c1-7-4-5-12(3)11-8(2)6-9(7)10/h7-9,11H,4-6,10H2,1-3H3/t7-,8+,9+/m0/s1
5.147422687411D+02
-2.780131202601D+03
789.1282341226
-515.1585437
1-A
2241.7183
47
171
218
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.56774 -15.56580 -15.53799 -11.27083 -11.25615 -11.24260 -11.23011 -11.22127 -11.21992 -11.21909 -11.21549 -11.19941 -1.30181 -1.19345 -1.14171 -1.07256 -1.00162 -0.98606 -0.96454 -0.89025 -0.87001 -0.82148 -0.76212 -0.71224 -0.68924 -0.65053 -0.64010 -0.62608 -0.61185 -0.59318 -0.58492 -0.57563 -0.56462 -0.55772 -0.54901 -0.53597 -0.51860 -0.51066 -0.50603 -0.49680 -0.46913 -0.45650 -0.44485 -0.44115 -0.39644 -0.38095 -0.32808
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.17997 0.21266 0.23041 0.25195 0.26515 0.27729 0.28315 0.29612 0.30212 0.30767 0.31959 0.32531 0.33454 0.33824 0.34395 0.34928 0.35566 0.36459 0.36904 0.38216 0.38950 0.40273 0.41088 0.42573 0.43821 0.45364 0.46972 0.47780 0.49061 0.52864 0.53378 0.61261 0.71364 0.71393 0.73239 0.75203 0.76511 0.76936 0.78121 0.80583 0.82257 0.84451 0.86106 0.86957 0.87698 0.89240 0.90076 0.92213 0.93938 0.96478 0.97211 0.98539 1.00116 1.01445 1.02192 1.04758 1.05914 1.07979 1.09960 1.10415 1.11554 1.12583 1.14076 1.14745 1.15742 1.16017 1.17141 1.18142 1.19215 1.19457 1.19975 1.21370 1.22072 1.23218 1.23586 1.24078 1.24763 1.25580 1.25998 1.27533 1.28317 1.29817 1.30838 1.32568 1.34675 1.38071 1.42580 1.43557 1.47197 1.56499 1.60297 1.62944 1.65876 1.68492 1.70248 1.72883 1.75634 1.78223 1.79906 1.81837 1.88614 1.92099 1.94061 2.00340 2.01818 2.03232 2.07569 2.09006 2.11724 2.17420 2.19115 2.19815 2.21659 2.22707 2.24421 2.27743 2.30050 2.30973 2.32058 2.32656 2.37109 2.38598 2.39808 2.40018 2.43632 2.45749 2.47272 2.49429 2.51286 2.53488 2.54948 2.57376 2.60417 2.61303 2.65407 2.65704 2.67165 2.69733 2.70765 2.74332 2.75586 2.79485 2.82412 2.85984 2.86986 2.89605 2.95959 2.99017 2.99439 3.02607 3.07382 3.12124 3.13758 3.14924 3.18458 3.21053 3.22104 3.41448 3.51877 4.25670 4.51070 4.53782 4.59836 4.62747 4.71974 4.75369 4.78538 4.91242 4.98670 5.04645 5.11741
13.82463
0.2461 0.5890 0.9780
1.1679
|XX|YY|ZZ|XY|XZ|YZ|
-84.6272 -69.8478 -74.4107 4.0032 -0.7442 1.0020
|XX|YY|ZZ|XY|XZ|YZ|
-8.3319 6.4474 1.8846 4.0032 -0.7442 1.0020
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-27.2811 6.2042 13.2386 -0.0160 0.4067 6.2451 8.1858 2.8986 4.0358 2.2575
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1735.9815 -964.0278 -384.2332 41.0993 -22.2410 12.2524 4.4659 32.3592 2.8769 -419.9624 -333.3675 -222.5914 5.7723 9.2928 9.2370
0
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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 82 83 84 85 86 87
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
84.3762 112.1249 146.1159 176.8646 202.5113 230.8014 247.5693 253.0523 268.3969 291.8014 310.4345 324.7200 337.8786 392.7380 403.9924 477.6353 509.1255 541.1423 579.8287 601.0789 650.2526 690.9593 797.7343 890.0293 913.2969 932.1003 978.6405 1017.4975 1030.6081 1049.8466 1096.1664 1111.2006 1129.8103 1140.2185 1159.9952 1167.8814 1196.3103 1219.7845 1248.4498 1279.9506 1289.7418 1300.2505 1334.4338 1360.8110 1381.1131 1415.3104 1451.0679 1476.5000 1478.8047 1491.9227 1532.0730 1548.5626 1559.1482 1563.3768 1565.5401 1575.5732 1604.8391 1620.6244 1625.7794 1629.6968 1638.5432 1640.4420 1640.8293 1643.2622 1645.6455 1654.8830 1837.1109 1933.4725 3160.7855 3176.4980 3194.3298 3197.6222 3199.0136 3202.7720 3206.2384 3216.8973 3232.1968 3247.5420 3248.5865 3258.1467 3263.5932 3295.2986 3299.3049 3301.3158 3317.6834 3723.8044 3805.8143
3.3644 2.8628 1.9248 1.8933 1.8843 1.7267 1.1335 1.4509 1.3120 1.8465 2.6159 2.4068 2.4446 2.6077 2.3449 2.9874 2.2106 3.0937 2.7160 3.0284 2.7396 3.3064 2.6981 2.6289 2.4850 1.9778 1.5924 2.3765 1.7081 1.4939 1.7899 2.3557 1.7928 2.0882 2.2730 1.6992 1.6251 2.0834 1.4331 1.8682 1.8092 2.1704 1.6290 1.8936 1.7373 1.6844 1.2506 1.3839 1.3025 1.2400 1.4750 1.4486 1.4356 1.3564 1.3162 1.3609 1.1979 1.0551 1.0633 1.0777 1.0529 1.0817 1.0902 1.0643 1.0673 1.0501 1.0946 9.4602 1.0691 1.0517 1.0715 1.0608 1.0554 1.0640 1.0565 1.0776 1.1002 1.0944 1.1003 1.1023 1.0867 1.1001 1.0935 1.1037 1.1002 1.0505 1.0933
0.0141 0.0212 0.0242 0.0349 0.0455 0.0542 0.0409 0.0547 0.0557 0.0926 0.1485 0.1495 0.1644 0.2370 0.2255 0.4016 0.3376 0.5338 0.5380 0.6447 0.6825 0.9301 1.0117 1.2270 1.2213 1.0124 0.8986 1.4496 1.0689 0.9701 1.2672 1.7138 1.3483 1.5996 1.8021 1.3655 1.3703 1.8263 1.3160 1.8033 1.7731 2.1620 1.7091 2.0660 1.9524 1.9880 1.5515 1.7776 1.6783 1.6261 2.0399 2.0467 2.0561 1.9533 1.9006 1.9905 1.8178 1.6327 1.6559 1.6865 1.6656 1.7150 1.7294 1.6932 1.7030 1.6944 2.1765 20.8366 6.2932 6.2521 6.4419 6.3908 6.3633 6.4304 6.3988 6.5704 6.7720 6.8004 6.8413 6.8944 6.8196 7.0383 7.0132 7.0869 7.1351 8.5829 9.3304
0.6054 0.2289 2.3897 2.1387 2.1978 0.1966 39.1582 6.2906 0.1696 1.6914 2.1829 12.3035 1.2097 0.2913 5.0553 7.0625 2.5736 2.5091 5.4634 4.9033 2.8264 5.4935 0.2678 1.3305 11.8069 18.3570 150.0453 12.4174 3.0402 5.5085 4.9222 36.4138 4.7326 3.8293 10.7323 12.9103 20.8336 0.2854 19.4609 11.7108 13.9200 7.2345 2.3224 24.0655 3.1301 6.5887 1.9238 3.5683 1.3791 2.6814 5.0168 1.7135 21.2616 15.8180 1.1814 5.8808 3.3408 4.5638 2.5904 6.4351 4.4739 1.4245 11.9512 2.8334 1.4062 5.4319 43.1081 67.8990 25.3037 100.6941 15.2521 8.6709 16.3252 42.3099 56.9295 56.5829 54.9404 29.1448 32.1872 61.5510 75.0553 31.8810 14.2919 44.0437 15.6081 0.1176 0.2972
0.6346 0.2905 0.7695 0.3356 0.4734 0.0916 1.0574 0.7324 0.5085 0.9146 0.8961 0.5016 0.7145 1.6852 1.5998 5.1967 1.2520 0.8377 2.5288 8.6670 0.6250 2.0735 9.4029 4.1221 4.1997 2.6584 2.9692 2.8042 1.8600 5.7337 9.2287 2.4273 5.0694 3.9500 2.3536 2.3287 1.3341 10.7491 2.8519 6.0953 2.1638 4.4906 6.4936 0.7044 2.5088 5.1573 9.3461 5.6253 3.4136 8.3433 1.1356 4.0514 2.1784 3.7058 1.7204 3.3537 4.9658 18.8808 21.4049 6.3170 13.2490 15.7406 5.7451 11.4151 13.3789 19.2483 6.0537 27.5970 24.9294 127.6386 40.6656 22.9115 40.9880 142.5232 26.0219 211.0409 65.0733 49.6272 79.9588 80.2416 132.1706 44.6124 21.2331 80.1971 64.1667 83.8139 58.5697
0.7326 0.6818 0.7489 0.6687 0.6675 0.3202 0.6988 0.7459 0.6256 0.7414 0.3233 0.6540 0.5159 0.5016 0.3275 0.0853 0.5570 0.6127 0.1917 0.1223 0.7269 0.3862 0.0749 0.4243 0.3330 0.7086 0.4894 0.3258 0.7433 0.4971 0.7500 0.6859 0.5512 0.7223 0.7478 0.5427 0.5647 0.6232 0.7009 0.5198 0.5058 0.6806 0.6569 0.6992 0.7473 0.3872 0.7031 0.5073 0.7448 0.7313 0.7101 0.4792 0.7266 0.7021 0.7391 0.7487 0.6286 0.7322 0.7309 0.7429 0.7495 0.7362 0.6987 0.7230 0.7436 0.7499 0.6596 0.2768 0.3765 0.1153 0.5199 0.3994 0.0292 0.1645 0.7470 0.0367 0.2975 0.3498 0.6868 0.7435 0.3319 0.7276 0.5673 0.7399 0.6571 0.1358 0.6696
0.8457 0.8108 0.8564 0.8015 0.8006 0.4851 0.8227 0.8545 0.7697 0.8515 0.4886 0.7908 0.6806 0.6681 0.4934 0.1573 0.7155 0.7599 0.3218 0.2180 0.8419 0.5573 0.1394 0.5958 0.4996 0.8294 0.6571 0.4915 0.8527 0.6641 0.8571 0.8137 0.7107 0.8387 0.8557 0.7036 0.7218 0.7679 0.8241 0.6840 0.6718 0.8099 0.7929 0.8230 0.8554 0.5582 0.8257 0.6731 0.8538 0.8448 0.8305 0.6480 0.8417 0.8250 0.8500 0.8563 0.7720 0.8454 0.8445 0.8525 0.8568 0.8481 0.8226 0.8392 0.8529 0.8571 0.7949 0.4336 0.5470 0.2067 0.6841 0.5709 0.0568 0.2826 0.8552 0.0708 0.4585 0.5183 0.8143 0.8529 0.4983 0.8423 0.7239 0.8505 0.7931 0.2391 0.8021
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 30 31
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 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 1.00783 1.00783
1488.33290 2374.94413 3087.52691
0.99993 0.00784 -0.00849 -0.00786 0.99997 -0.00281 0.00847 0.00288 0.99996
1
0.05820 0.03647 0.02805
1.21259 0.75991 0.58453
121.40 161.32 210.23 254.47 291.37 332.07 356.20 364.09 386.16 419.84 446.65 467.20 486.13 565.06 581.26 687.21 732.52 778.58 834.24 864.82 935.57 994.14 1147.76 1280.55 1314.03 1341.08 1408.05 1463.95 1482.82 1510.50 1577.14 1598.77 1625.55 1640.52 1668.97 1680.32 1721.22 1755.00 1796.24 1841.56 1855.65 1870.77 1919.95 1957.90 1987.11 2036.32 2087.76 2124.35 2127.67 2146.54 2204.31 2228.04 2243.27 2249.35 2252.46 2266.90 2309.01 2331.72 2339.13 2344.77 2357.50 2360.23 2360.79 2364.29 2367.72 2381.01 2643.19 2781.84 4547.67 4570.27 4595.93 4600.67 4602.67 4608.07 4613.06 4628.40 4650.41 4672.49 4673.99 4687.75 4695.58 4741.20 4746.96 4749.86 4773.41 5357.72 5475.72
0.303406
0.315620
0.316564
0.266318
-514.855138
-514.842923
-514.841979
-514.892225
1.685259D-04
MUNgauss
RevisionA2.1
retrievium
24-Nov-2022
GDB_13 Smiles: CC1CCN(C)N=C(C)CC1N
RHF
6-31G(d)
(6D,10F)
C1
169.157898
|X|Y|Z|
26.829419 34.883538 17.465233
25.378662
8
|36.858105|
|12.425840|36.858105|
|7.515680|12.326140|36.858105|
|4.953858|7.240707|12.428591|36.858105|
|4.028592|5.829615|7.505648|13.044373|53.358707|
|3.129844|4.077379|5.057408|7.929810|17.856299|36.858105|
|3.967137|5.763072|5.918701|8.044405|18.258306|8.291404|53.358707|
|4.291078|6.391027|5.630216|6.170367|11.376409|5.612880|20.613680|36.858105|
|3.695213|4.874827|4.084976|4.325255|7.062107|4.151426|10.967325|12.644814|36.858105|
|4.853435|7.376171|6.217164|5.666879|9.399327|4.692119|10.553583|12.627890|7.383842|36.858105|
|7.537642|12.338863|7.337899|5.420489|7.301834|3.815361|7.659095|7.444434|5.645091|12.322935|36.858105|
|6.617523|7.687569|5.986749|4.347399|5.776003|3.240039|5.608239|4.966706|4.059607|7.661445|13.063001|53.358707|
|17.536605|8.804094|6.809112|4.864190|5.157603|3.040155|5.043378|3.812663|3.348354|4.027351|5.494214|6.596551|0.500000|
|17.546300|8.757950|5.463233|4.048384|4.777564|2.791140|4.933009|4.060077|3.722514|4.556659|7.051509|8.485053|0.301369|0.500000|
|17.596335|8.751266|6.868834|4.468131|5.032361|2.933483|4.764245|3.760597|3.219078|4.449197|6.647275|9.750549|0.300665|0.302696|0.500000|
|8.983082|17.525198|8.902208|7.187936|8.061804|4.200573|8.971797|7.152208|5.708524|6.747050|8.962686|7.691437|0.219427|0.211550|0.174259|0.500000|
|7.608960|8.879293|17.524266|9.056423|7.613673|4.283375|6.273333|4.335639|3.405163|4.622202|5.532746|6.727689|0.220469|0.148201|0.201486|0.197877|0.500000|
|6.228104|8.722952|17.526340|8.884093|9.363257|4.843929|7.072664|5.125306|3.732999|6.294878|7.088431|9.175629|0.150204|0.132942|0.179769|0.175837|0.305653|0.500000|
|4.835065|6.651981|8.809205|17.460009|12.331510|6.774750|10.448359|5.763546|4.371656|4.865763|4.812956|5.169562|0.139759|0.112228|0.115881|0.212257|0.215375|0.173579|0.500000|
|4.193780|5.426621|8.992874|17.569920|12.631209|7.822411|8.002680|4.686550|3.514237|4.484731|4.314252|5.110036|0.117455|0.096171|0.110393|0.144853|0.227982|0.217208|0.302749|0.500000|
|2.804084|3.589157|4.164533|5.711410|12.495951|17.608805|10.341850|5.526317|4.245620|4.576960|3.560023|4.162696|0.074729|0.071097|0.073449|0.102689|0.098570|0.114154|0.141244|0.152424|0.500000|
|2.985343|3.782051|4.546850|7.114248|12.209109|17.480603|9.995789|4.967884|3.948213|4.006885|3.421835|3.934479|0.082689|0.074482|0.076633|0.112554|0.112096|0.115494|0.198666|0.196877|0.300540|0.500000|
|2.976176|3.746889|4.865048|7.150144|12.479103|17.578942|7.980681|4.485682|3.431074|4.109796|3.486096|4.221638|0.080744|0.073041|0.079497|0.103202|0.118686|0.136103|0.162220|0.234312|0.301313|0.298671|0.500000|
|3.306229|4.215128|3.707925|4.135398|6.685114|4.198019|10.540674|8.914554|17.622668|5.456992|4.461685|4.589218|0.086300|0.091760|0.080067|0.140513|0.088290|0.092837|0.121496|0.094909|0.119864|0.116403|0.094772|0.500000|
|3.211708|4.057717|3.505532|3.653368|6.041289|3.725503|8.413120|8.895896|17.529862|6.666111|4.936977|5.198515|0.080484|0.090710|0.080199|0.123756|0.082323|0.092686|0.099831|0.085567|0.110123|0.096788|0.087510|0.299455|0.500000|
|4.085667|5.205061|4.028969|4.010394|6.021199|3.537458|8.388779|8.864439|17.527172|6.693275|6.067183|5.816171|0.101608|0.119512|0.096480|0.173892|0.095052|0.100912|0.114499|0.090899|0.097591|0.094766|0.083915|0.299790|0.302657|0.500000|
|4.079610|5.459181|4.634849|4.295778|7.018233|3.914018|7.994929|8.953962|7.093531|17.515883|8.863796|9.393907|0.095102|0.111749|0.106517|0.142474|0.102748|0.133347|0.106434|0.099921|0.110934|0.094550|0.096952|0.142654|0.207493|0.181150|0.500000|
|4.436304|6.482326|6.620445|6.176801|10.913726|5.336121|9.905498|9.002217|5.544827|17.622625|8.818613|9.709362|0.104647|0.111229|0.118569|0.156872|0.134247|0.208841|0.136230|0.140678|0.143757|0.119310|0.134173|0.125308|0.144632|0.137067|0.301780|0.500000|
|6.979099|8.985104|5.467133|4.392020|5.958051|3.299547|6.693196|6.627744|5.981248|8.862716|17.535733|12.708672|0.144675|0.214758|0.163646|0.225612|0.125168|0.142036|0.115558|0.099600|0.087184|0.084677|0.083205|0.128776|0.145733|0.201060|0.221307|0.174500|0.500000|
|5.077710|5.687629|4.632849|3.668460|5.098842|2.959943|5.095168|4.601252|3.959305|7.029684|9.350272|25.876025|0.109595|0.142063|0.149173|0.128492|0.109303|0.142781|0.090679|0.089573|0.079699|0.073490|0.078534|0.090514|0.108089|0.115768|0.205782|0.178337|0.230388|0.500000|
|5.751951|6.840926|6.417664|4.610181|6.131905|3.448984|5.571666|4.700158|3.704619|7.129446|9.319431|25.868844|0.124143|0.141189|0.181262|0.140455|0.145698|0.230483|0.107231|0.113792|0.089804|0.083697|0.094063|0.087399|0.097516|0.104000|0.173096|0.217352|0.182907|0.329159|0.500000|
514.742819
-2780.132880
1034.586408
-73.483185
-1304.286838
789.128291
-515.158547
2.000808
BBF79CA0FFFFFFF6
4180E8C717FFFFFA
411706817D46CEF2
40BCD40000000000
C010000000000002
413C1EF700000001