Version2.5
2022-11-24T00:01:46Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
10-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1(CCN)CNCC=CC1N
RHF
6-31G(d)
(6D,7F)
CC1(CCN)CNCC=CC1N
C1[X(C9H19N3)]
87
C1
218
CC1(CCN)CNCC=CC1N
CC1(CCN)CNCC=CC1N
CC1(CCN)CNCC=CC1N
InChIKey=NOWXLPLMIVAQGI-UHFFFAOYSA-N
InChI=1S/C9H19N3/c1-9(4-5-10)7-12-6-2-3-8(9)11/h2-3,8,12H,4-7,10-11H2,1H3
InChI=1/C9H19N3/c1-9(4-5-10)7-12-6-2-3-8(9)11/h2-3,8,12H,4-7,10-11H2,1H3
CC1(CCN)CNCC=CC1N
C01[X(C9H19N3)]
87
C1
218
CC1(CCN)CNCC=CC1N
NCC[C@]1(C)CNCCC[C@H]1N
C[C@@]1(CCN)CNCCC[C@H]1N
InChIKey=GFHYAQQLGJVPPS-RKDXNWHRSA-N
InChI=1S/C9H21N3/c1-9(4-5-10)7-12-6-2-3-8(9)11/h8,12H,2-7,10-11H2,1H3/t8-,9-/m1/s1
InChI=1/C9H21N3/c1-9(4-5-10)7-12-6-2-3-8(9)11/h8,12H,2-7,10-11H2,1H3/t8-,9-/m1/s1
5.147197783806D+02
-2.775968729931D+03
786.7717354621
-515.1576324
1-A
2236.2489
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|
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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|A|A|A|
0.17066 0.21731 0.23022 0.25142 0.25665 0.27037 0.27932 0.29338 0.30264 0.30615 0.31238 0.32115 0.32900 0.34310 0.35330 0.35766 0.37519 0.38371 0.39474 0.40264 0.40790 0.41750 0.43237 0.44618 0.45014 0.45394 0.47622 0.49540 0.51934 0.54102 0.56320 0.63214 0.70396 0.72547 0.73962 0.75586 0.77371 0.78880 0.79946 0.81343 0.84323 0.86561 0.88270 0.89315 0.89863 0.91587 0.92597 0.93655 0.95480 0.97045 0.99015 1.00476 1.01471 1.01680 1.03236 1.03548 1.06285 1.08593 1.10356 1.11304 1.13264 1.14392 1.15176 1.16185 1.17512 1.18259 1.18594 1.19875 1.20339 1.20561 1.21302 1.22756 1.23594 1.23893 1.25543 1.26271 1.27088 1.27755 1.29350 1.30041 1.30444 1.32155 1.34452 1.36881 1.37213 1.40523 1.42794 1.45071 1.46485 1.50341 1.59929 1.62768 1.63642 1.68588 1.71251 1.74222 1.78492 1.78630 1.79969 1.84734 1.86965 1.92701 1.94486 1.97312 2.02697 2.04248 2.08237 2.09870 2.13559 2.13906 2.16959 2.18803 2.19194 2.21484 2.24683 2.27433 2.28448 2.29907 2.31432 2.32178 2.34113 2.35335 2.39252 2.39822 2.42754 2.46428 2.47535 2.48674 2.52715 2.54334 2.55412 2.57907 2.61314 2.63366 2.64851 2.68134 2.70674 2.71407 2.73717 2.76592 2.78577 2.80061 2.83446 2.84545 2.85911 2.89043 2.93084 2.95619 2.98301 3.00567 3.09286 3.10847 3.13513 3.15213 3.20388 3.25030 3.25402 3.27868 3.44199 4.21807 4.26870 4.40738 4.60737 4.63976 4.75412 4.78210 4.84400 4.90050 4.95185 5.05265 5.21548
13.71905
-0.6717 2.0156 1.5042
2.6032
|XX|YY|ZZ|XY|XZ|YZ|
-68.2022 -74.5637 -78.9394 -1.8028 4.9522 1.4719
|XX|YY|ZZ|XY|XZ|YZ|
5.6996 -0.6619 -5.0377 -1.8028 4.9522 1.4719
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-37.5867 8.7293 11.0973 16.0396 5.5649 4.6177 -2.4849 10.3104 4.3962 -6.8543
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1380.3316 -797.1023 -508.8691 27.3309 2.5411 20.9488 4.6342 1.3356 -8.9603 -400.3130 -341.6239 -242.4426 37.0442 21.9883 -1.3890
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|
63.4122 69.4844 96.7808 145.5264 164.8855 244.6573 262.2889 274.6054 284.0865 307.6983 337.0353 358.7397 382.0100 389.9374 411.6626 430.1754 467.7262 565.9984 602.1000 665.2596 740.6340 804.0703 841.5751 850.8556 866.7866 896.2989 952.5090 969.7641 997.6080 1002.5231 1039.8911 1074.3698 1078.6306 1096.5737 1110.8372 1124.5211 1164.6462 1173.0286 1190.4711 1247.0540 1270.3829 1291.4525 1306.0403 1329.2399 1372.9657 1382.8495 1405.6079 1418.3182 1466.2243 1481.0178 1500.7266 1516.2442 1520.9002 1538.2801 1556.1091 1565.7200 1575.6241 1587.8705 1629.1105 1642.3046 1646.4476 1652.4685 1667.6143 1669.9434 1679.3263 1836.2566 1837.5672 1892.5936 3133.5983 3165.0446 3174.6568 3200.8535 3213.6138 3217.7352 3246.2035 3248.5475 3266.0680 3277.8176 3280.5575 3286.9907 3307.7921 3335.6999 3721.6916 3742.4477 3774.8665 3804.4434 3825.9870
2.0421 2.9092 3.0239 3.5693 2.6031 1.0623 2.6230 1.5872 1.5160 1.7175 3.1427 1.7627 2.2798 3.2335 2.7337 3.1030 2.4915 2.3467 3.0395 2.5230 2.0070 1.5025 1.1949 2.7678 2.2549 2.8029 1.5836 1.7844 1.7033 1.7617 1.9114 1.6799 1.7511 2.0378 2.0517 1.3452 2.6594 2.7624 2.0686 1.5823 2.1124 2.4242 1.9840 1.3838 1.2680 1.2795 1.7692 1.2969 1.1591 1.1797 1.2585 1.3712 1.2627 1.3988 1.3703 1.2662 1.6174 1.4811 1.0821 1.0821 1.0904 1.0760 1.0858 1.1579 1.1579 1.1097 1.0945 5.8649 1.0842 1.0749 1.0714 1.0459 1.0628 1.0701 1.0873 1.1056 1.0940 1.0914 1.0979 1.0987 1.0856 1.0968 1.0510 1.0510 1.0748 1.0934 1.0941
0.0048 0.0083 0.0167 0.0445 0.0417 0.0375 0.1063 0.0705 0.0721 0.0958 0.2103 0.1337 0.1960 0.2897 0.2730 0.3383 0.3211 0.4429 0.6492 0.6579 0.6487 0.5724 0.4986 1.1806 0.9982 1.3267 0.8465 0.9887 0.9988 1.0432 1.2178 1.1424 1.2004 1.4438 1.4917 1.0023 2.1253 2.2395 1.7273 1.4498 2.0086 2.3822 1.9939 1.4406 1.4082 1.4416 2.0595 1.5371 1.4681 1.5246 1.6699 1.8573 1.7209 1.9502 1.9549 1.8288 2.3657 2.2002 1.6920 1.7196 1.7416 1.7311 1.7790 1.9025 1.9239 2.2045 2.1776 12.3773 6.2728 6.3443 6.3620 6.3135 6.4669 6.5279 6.7509 6.8741 6.8759 6.9087 6.9613 6.9940 6.9987 7.1904 8.5773 8.6732 9.0234 9.3238 9.4358
5.1367 0.6667 1.2981 1.7671 0.6170 20.8446 3.3979 25.1312 22.9421 19.1092 3.8403 7.4362 3.2440 2.1079 3.9810 2.5876 8.1565 4.1938 5.8734 17.7170 16.8238 66.5883 13.4216 21.3850 63.1914 19.9374 102.0953 21.0944 47.4048 89.9079 7.7671 6.3931 24.3180 10.7213 5.6067 0.9818 2.7986 29.7884 7.7029 15.0734 41.7477 8.6787 2.0057 11.6652 4.6057 11.8521 2.4217 1.5303 9.9362 1.2937 0.4500 5.3979 6.3224 6.5034 2.8641 3.9764 5.6569 16.5611 0.6855 3.6336 3.1843 0.6765 13.8668 10.9378 9.4258 55.0526 33.0778 0.5405 53.1196 71.5136 32.1474 44.6354 95.9680 28.3137 53.1500 28.7124 45.8296 26.5097 20.4868 60.5960 18.0345 58.0628 0.9008 0.9084 0.4816 0.1004 0.7150
0.6615 1.3665 0.6942 0.5216 0.3814 0.8916 2.0024 2.1964 0.8139 0.5478 2.3459 2.9556 0.6912 2.9270 2.0500 1.1638 1.9424 4.1097 5.2387 3.8595 6.8070 5.6513 1.2709 1.6070 1.5812 4.4917 3.9937 7.6850 4.2322 1.1712 3.3470 7.6795 2.3742 3.7232 8.9888 2.6917 10.1502 6.2636 3.7236 4.5044 2.5564 8.5498 2.9697 3.6281 14.8160 0.6367 2.9354 3.9820 12.9882 14.2910 1.1794 4.8494 2.1966 4.2991 0.7909 2.1836 3.6165 2.0968 20.5550 10.3371 5.1118 14.1084 5.5721 0.5547 10.6455 7.5005 5.9142 25.0983 31.4343 48.0731 61.4650 100.1580 59.3135 142.6017 51.0623 70.8937 65.8190 46.5155 10.5887 90.5311 75.8726 172.1737 118.0686 117.2471 48.5836 90.0552 78.8099
0.7499 0.7325 0.6572 0.7453 0.7197 0.6769 0.5570 0.5867 0.6620 0.7105 0.5719 0.5191 0.6884 0.2394 0.7243 0.5581 0.4654 0.5102 0.1331 0.1541 0.2761 0.2134 0.5322 0.7201 0.1812 0.5739 0.6755 0.2055 0.7356 0.7157 0.3521 0.6056 0.7008 0.1533 0.5126 0.7041 0.6476 0.7037 0.4639 0.3017 0.5909 0.7441 0.6201 0.4983 0.6665 0.7006 0.1501 0.4888 0.7158 0.7489 0.5112 0.6904 0.5726 0.7319 0.7418 0.7418 0.7431 0.7461 0.6855 0.7465 0.7021 0.7329 0.7500 0.6365 0.7487 0.7491 0.6683 0.1624 0.3528 0.5985 0.1622 0.0925 0.5294 0.0084 0.3525 0.7389 0.5082 0.2174 0.5673 0.6905 0.7313 0.1836 0.1291 0.1234 0.2769 0.6753 0.7479
0.8570 0.8456 0.7931 0.8540 0.8370 0.8073 0.7154 0.7395 0.7967 0.8308 0.7277 0.6834 0.8154 0.3863 0.8401 0.7164 0.6352 0.6756 0.2349 0.2670 0.4327 0.3518 0.6947 0.8373 0.3068 0.7292 0.8063 0.3410 0.8477 0.8343 0.5208 0.7544 0.8241 0.2658 0.6778 0.8264 0.7861 0.8261 0.6338 0.4635 0.7429 0.8533 0.7655 0.6652 0.7999 0.8239 0.2610 0.6567 0.8344 0.8564 0.6766 0.8168 0.7282 0.8452 0.8518 0.8518 0.8526 0.8546 0.8134 0.8549 0.8250 0.8459 0.8571 0.7779 0.8563 0.8565 0.8011 0.2795 0.5216 0.7488 0.2791 0.1694 0.6923 0.0166 0.5213 0.8498 0.6739 0.3572 0.7239 0.8169 0.8448 0.3102 0.2286 0.2198 0.4337 0.8062 0.8557
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
1471.33566 2565.13029 3005.27864
0.99996 -0.00756 0.00359 0.00761 0.99987 -0.01419 -0.00349 0.01422 0.99989
1
0.05887 0.03377 0.02882
1.22660 0.70357 0.60052
91.24 99.97 139.25 209.38 237.23 352.01 377.38 395.10 408.74 442.71 484.92 516.15 549.63 561.03 592.29 618.93 672.95 814.35 866.29 957.16 1065.61 1156.88 1210.84 1224.19 1247.11 1289.57 1370.45 1395.27 1435.34 1442.41 1496.17 1545.78 1551.91 1577.72 1598.25 1617.94 1675.67 1687.73 1712.82 1794.23 1827.80 1858.11 1879.10 1912.48 1975.39 1989.61 2022.36 2040.64 2109.57 2130.85 2159.21 2181.54 2188.24 2213.24 2238.89 2252.72 2266.97 2284.59 2343.93 2362.91 2368.87 2377.53 2399.33 2402.68 2416.18 2641.96 2643.85 2723.02 4508.55 4553.79 4567.62 4605.31 4623.67 4629.60 4670.56 4673.94 4699.14 4716.05 4719.99 4729.25 4759.18 4799.33 5354.68 5384.55 5431.19 5473.75 5504.74
0.305754
0.318084
0.319028
0.267783
-514.851878
-514.839548
-514.838604
-514.889849
1.718766D-04
MUNgauss
RevisionA2.1
retrievium
24-Nov-2022
GDB_13 Smiles: CC1(CCN)CNCC=CC1N
RHF
6-31G(d)
(6D,10F)
C1
169.157898
|X|Y|Z|
35.143022 25.039887 19.344461
25.724249
7
|36.858105|
|12.359394|36.858105|
|7.541091|12.311033|36.858105|
|6.059262|7.241233|12.451420|36.858105|
|4.270382|4.922389|7.818454|13.064883|53.358707|
|7.680536|12.317574|7.404752|6.091877|5.840425|36.858105|
|4.958895|7.391230|6.152310|5.274166|5.598271|13.154624|53.358707|
|4.138419|5.868180|4.913617|4.011199|4.597694|7.717524|17.915126|36.858105|
|4.092449|5.921341|5.245236|3.933603|4.678565|6.013306|10.268759|12.558534|36.858105|
|4.868690|7.289137|6.250757|4.244406|4.979207|5.981777|8.342388|7.503008|14.421907|36.858105|
|7.608054|12.234989|7.600267|4.838167|5.259717|7.399712|8.093439|6.024724|7.463458|12.529225|36.858105|
|6.559257|7.645849|4.986438|3.728197|4.146493|6.351296|6.929642|5.464601|6.046963|7.885560|12.977691|53.358707|
|17.515800|8.715764|6.850430|5.445811|5.634860|5.521293|5.497895|3.559248|3.714157|4.579900|7.002265|8.066613|0.500000|
|17.570658|8.726136|5.470789|4.609993|4.715888|7.074072|6.321553|4.036993|3.891802|4.510188|6.853720|10.001256|0.300784|0.500000|
|17.578002|8.716608|6.855788|6.751225|6.210587|6.942044|6.328861|3.721487|3.547834|3.997235|5.491612|6.616592|0.302165|0.304144|0.500000|
|5.495009|8.776416|17.594843|8.994385|10.045965|6.630025|9.026436|5.558917|6.309304|7.195889|7.056072|6.340070|0.141323|0.122604|0.139441|0.500000|
|6.998876|8.854939|17.472883|8.926654|9.749603|5.451296|6.306163|4.034151|4.538002|5.725201|7.089157|6.423607|0.209356|0.142004|0.171906|0.305448|0.500000|
|6.729737|6.583233|8.780870|17.483914|12.175905|5.505949|6.076430|3.486789|3.392360|3.707617|4.435345|4.886919|0.170067|0.138976|0.238615|0.174422|0.211716|0.500000|
|5.373773|6.584008|8.813443|17.567154|12.600329|6.776267|8.448756|4.360817|3.988523|4.048074|4.445859|4.868535|0.127319|0.120958|0.168703|0.213167|0.174019|0.303447|0.500000|
|4.161380|4.588744|7.112316|9.346388|25.864018|3.806102|4.861475|3.054016|3.207018|3.523992|3.770727|4.045350|0.118171|0.093545|0.121257|0.180880|0.213773|0.218466|0.182286|0.500000|
|3.737708|4.102744|5.735980|9.342138|25.879503|3.785860|4.980955|3.010241|2.983727|3.103706|3.269869|3.655834|0.100058|0.086646|0.114413|0.151006|0.147331|0.217732|0.226757|0.328999|0.500000|
|7.285480|8.861107|6.675327|6.679060|6.133550|17.544656|12.638727|5.689454|4.564708|4.535382|5.456137|6.612824|0.145133|0.183009|0.218222|0.159210|0.139158|0.176925|0.226262|0.108548|0.114290|0.500000|
|7.072986|8.878713|5.461515|4.608083|4.726314|17.600517|12.637313|7.225110|5.552655|5.501142|6.929597|9.980156|0.143636|0.215639|0.171273|0.138629|0.123628|0.122427|0.137681|0.088192|0.087107|0.304769|0.500000|
|4.592926|6.796754|6.853840|6.135634|6.653253|9.337165|25.923610|9.404956|6.919905|5.767677|5.373756|5.911810|0.107459|0.114327|0.123150|0.224889|0.138446|0.134385|0.210162|0.113478|0.118988|0.220744|0.182204|0.500000|
|3.390367|4.498103|4.087901|3.543652|4.243561|5.677139|12.630954|17.557205|8.960721|5.658233|4.541051|5.713874|0.082905|0.091857|0.087438|0.130464|0.095513|0.085656|0.108706|0.077984|0.078674|0.129858|0.148493|0.224666|0.500000|
|4.062267|5.348419|4.204358|3.504426|4.003910|7.138492|12.594266|17.545512|8.906758|6.423718|5.702277|8.144407|0.096516|0.116254|0.100531|0.124069|0.099285|0.088126|0.104618|0.075108|0.073946|0.148597|0.222783|0.182436|0.304525|0.500000|
|3.343581|4.489237|4.272568|3.381051|4.223554|4.537801|7.710771|8.614350|17.653701|9.272429|5.451446|6.379262|0.086636|0.088811|0.082550|0.143832|0.106895|0.081531|0.095180|0.081148|0.075837|0.102462|0.118462|0.153897|0.226140|0.187441|0.500000|
|4.127716|5.541036|5.282885|3.743943|4.633697|4.516137|6.280205|5.464399|9.270000|17.661499|8.655737|8.469422|0.114109|0.106320|0.096072|0.169003|0.146837|0.092022|0.097123|0.093801|0.080523|0.101761|0.117334|0.126030|0.126799|0.134945|0.228569|0.500000|
|7.125558|8.959890|7.212735|4.647505|5.267567|5.482040|6.213830|4.560375|5.680657|9.071445|17.456914|12.279088|0.217376|0.170947|0.144746|0.179949|0.224475|0.121325|0.112861|0.109689|0.090319|0.124352|0.142281|0.121265|0.102382|0.119930|0.127550|0.231446|0.500000|
|7.016212|6.692178|4.555847|3.534641|3.946600|5.394402|5.745782|4.301557|4.621829|5.834891|9.275939|25.903531|0.187014|0.238574|0.141307|0.113808|0.124991|0.098098|0.092698|0.079822|0.071675|0.123437|0.171817|0.102960|0.096317|0.129293|0.105133|0.140129|0.229815|0.500000|
|4.913957|5.684518|4.199306|3.219866|3.724206|5.005983|6.043451|5.149134|6.092207|7.804461|9.324288|25.912108|0.129771|0.148444|0.107832|0.114214|0.112914|0.085381|0.086245|0.074634|0.067453|0.110336|0.156553|0.107348|0.113603|0.159094|0.137515|0.185455|0.209019|0.328742|0.500000|
514.719919
-2775.969390
1032.853614
-73.533567
-1301.929424
786.771792
-515.157632
2.000850
400FFFFFFFFFFFEC
4186E88CE0000000
411F31C546CEFA8E
40AC020000000001
4008000000000000
4110693C00000001