Version2.5
2022-11-24T07:42:28Z
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: CC1CCNC(=N)CCCC1N
RHF
6-31G(d)
(6D,7F)
CC1CCNC(=N)CCCC1N
C1[X(C9H19N3)]
87
C1
218
CC1CCNC(=N)CCCC1N
N=C1CCCC(C(CCN1)C)N
CC1CCNC(=N)CCCC1N
InChIKey=BQHPHVAZOOMBBZ-UHFFFAOYSA-N
InChI=1S/C9H19N3/c1-7-5-6-12-9(11)4-2-3-8(7)10/h7-8H,2-6,10H2,1H3,(H2,11,12)
InChI=1/C9H19N3/c1-7-5-6-12-9(11)4-2-3-8(7)10/h7-8H,2-6,10H2,1H3,(H2,11,12)/f/h11-12H
CC1CCNC(=N)CCCC1N
C01[X(C9H19N3)]
87
C1
218
CC1CCNC(=N)CCCC1N
N[C@H]1CCC[C@@H]([C@@H](CCN1)C)N
C[C@@H]1CCN[C@@H](N)CCC[C@@H]1N
InChIKey=FHMADJXVYAPBLE-HRDYMLBCSA-N
InChI=1S/C9H21N3/c1-7-5-6-12-9(11)4-2-3-8(7)10/h7-9,12H,2-6,10-11H2,1H3/t7-,8+,9-/m1/s1
InChI=1/C9H21N3/c1-7-5-6-12-9(11)4-2-3-8(7)10/h7-9,12H,2-6,10-11H2,1H3/t7-,8+,9-/m1/s1
5.147309805714D+02
-2.791662653305D+03
795.1454030908
-515.1814024
1-A
2096.2018
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|
-15.56702 -15.53703 -15.51442 -11.29967 -11.26538 -11.25338 -11.23501 -11.22652 -11.22614 -11.22492 -11.22345 -11.21073 -1.27080 -1.19033 -1.15653 -1.07316 -1.06726 -0.98861 -0.96793 -0.91932 -0.84937 -0.82675 -0.75140 -0.74626 -0.70105 -0.67604 -0.66678 -0.65471 -0.62522 -0.60742 -0.59508 -0.58072 -0.56679 -0.55631 -0.54414 -0.53908 -0.52793 -0.50398 -0.48797 -0.48382 -0.47181 -0.46518 -0.45342 -0.42912 -0.40628 -0.37752 -0.34919
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.19105 0.20476 0.21823 0.23811 0.24942 0.26111 0.27451 0.28009 0.28796 0.29717 0.30492 0.32154 0.33208 0.34568 0.35119 0.35881 0.36240 0.36915 0.38046 0.38947 0.39438 0.41745 0.42473 0.43457 0.43888 0.44905 0.47648 0.49680 0.51309 0.54220 0.54956 0.66834 0.67875 0.71445 0.74087 0.75025 0.76122 0.78663 0.78955 0.81506 0.82729 0.83768 0.85546 0.86820 0.88668 0.90128 0.92024 0.93316 0.94467 0.96736 0.97611 0.97936 0.99910 1.01437 1.02575 1.03895 1.05290 1.05930 1.08133 1.09080 1.11554 1.13217 1.14199 1.15288 1.15582 1.16704 1.16968 1.17886 1.18601 1.18822 1.19859 1.21148 1.21909 1.23037 1.23900 1.24355 1.26684 1.26811 1.27578 1.29064 1.30401 1.31921 1.32626 1.34734 1.35886 1.37140 1.37805 1.45131 1.48565 1.51320 1.58911 1.61398 1.64318 1.68254 1.70519 1.71321 1.77019 1.78871 1.85477 1.88457 1.90572 1.90681 1.93664 1.98228 2.00517 2.01564 2.03124 2.05403 2.08208 2.09532 2.11115 2.12866 2.16130 2.19049 2.21259 2.22418 2.27725 2.28713 2.30582 2.31368 2.33594 2.35233 2.37712 2.38347 2.42248 2.43991 2.45838 2.48918 2.50345 2.52420 2.56354 2.56696 2.61642 2.64831 2.66371 2.66673 2.68752 2.70423 2.73875 2.78409 2.79986 2.80035 2.83151 2.84725 2.86600 2.89208 2.92370 2.94420 2.97409 3.01382 3.03356 3.06837 3.10112 3.14699 3.14727 3.16180 3.19488 3.33264 3.45604 4.23983 4.37109 4.40682 4.58581 4.60313 4.73583 4.75700 4.83632 4.92660 4.96911 5.05140 5.07291
14.70056
2.6604 2.3634 2.1523
4.1589
|XX|YY|ZZ|XY|XZ|YZ|
-86.3048 -75.7042 -75.9575 1.6195 -1.5042 -4.7560
|XX|YY|ZZ|XY|XZ|YZ|
-6.9826 3.6180 3.3647 1.6195 -1.5042 -4.7560
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
47.6869 8.8165 5.4644 -14.3905 23.7313 14.7814 6.9351 0.9843 1.9718 4.1593
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1534.9096 -931.5919 -387.3868 -8.7126 -13.7702 16.0681 -5.6869 -10.7870 -6.5632 -433.1482 -322.3992 -223.2285 -46.0043 13.7026 -11.7893
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|
91.7735 119.6682 156.5687 169.4008 190.0797 247.0550 282.9012 290.2444 322.2382 331.3292 358.1232 376.5308 396.6685 429.8029 475.1050 492.3029 562.7589 618.8955 675.8784 695.0066 738.5814 744.4467 835.6777 854.9860 901.2797 940.3122 954.1741 987.5197 993.2776 1009.8600 1049.5101 1092.0365 1104.2176 1106.7010 1141.7390 1153.7606 1192.9644 1210.0725 1234.0221 1274.4024 1292.0482 1303.5773 1315.9538 1363.7077 1385.4724 1406.8816 1435.6232 1458.3689 1471.8152 1482.4229 1504.5344 1510.5198 1518.3426 1530.6394 1549.5660 1563.2298 1568.4508 1572.5971 1628.7177 1639.0643 1643.2806 1655.0319 1657.7867 1659.9451 1665.7459 1700.6311 1837.6351 1905.2847 3157.1906 3194.4766 3200.7832 3203.6875 3217.6328 3228.0985 3237.9716 3241.8864 3244.8963 3255.1216 3271.3592 3280.2873 3288.0753 3291.5710 3300.8849 3724.5661 3725.9045 3810.5337 3892.9328
4.0075 3.4022 3.2717 3.1179 3.2405 1.2307 2.6807 2.2210 2.0328 1.3817 1.9674 2.1068 2.3948 2.7219 2.2141 3.0279 1.9697 1.8568 1.8851 2.3340 2.6093 2.6374 1.8374 2.4142 1.7958 2.0154 1.9967 1.5514 1.5675 1.9216 1.8686 1.9036 2.1574 1.9005 1.8920 1.7503 1.8879 2.4595 1.6132 1.8844 2.3183 1.5750 1.3503 1.3299 1.1892 1.1837 1.1406 1.4196 1.4058 1.2194 1.3640 1.5406 1.3012 1.3162 1.3277 1.3310 1.5019 1.2966 1.1027 1.0930 1.0705 1.0860 1.0785 1.0802 1.0782 1.5152 1.0972 6.3349 1.0846 1.0787 1.0709 1.0777 1.0444 1.0631 1.0829 1.0676 1.0946 1.0851 1.0977 1.1026 1.0983 1.1003 1.0950 1.0504 1.0749 1.0935 1.0762
0.0199 0.0287 0.0473 0.0527 0.0690 0.0443 0.1264 0.1102 0.1244 0.0894 0.1487 0.1760 0.2220 0.2963 0.2945 0.4324 0.3675 0.4190 0.5074 0.6642 0.8386 0.8612 0.7560 1.0398 0.8595 1.0499 1.0711 0.8914 0.9112 1.1546 1.2127 1.3375 1.5499 1.3715 1.4532 1.3727 1.5831 2.1218 1.4474 1.8032 2.2802 1.5769 1.3777 1.4572 1.3449 1.3804 1.3851 1.7788 1.7942 1.5788 1.8192 2.0711 1.7674 1.8169 1.8783 1.9164 2.1769 1.8892 1.7235 1.7301 1.7032 1.7527 1.7463 1.7536 1.7626 2.5819 2.1829 13.5491 6.3695 6.4858 6.4642 6.5167 6.3705 6.5272 6.6896 6.6107 6.7903 6.7743 6.9213 6.9901 6.9962 7.0236 7.0292 8.5854 8.7915 9.3550 9.6090
4.8032 0.6975 2.0534 0.4040 0.4102 2.2600 0.7598 5.2367 3.8167 37.3093 2.6495 12.7248 0.3547 3.5004 8.3969 5.0038 48.8636 52.9191 61.7558 4.8038 37.4921 1.8462 3.1329 15.3700 5.3214 28.9569 23.6021 195.7826 59.0968 9.7470 0.9146 6.6996 6.6973 7.4582 4.3213 2.6697 11.3399 22.9817 17.2248 3.9126 53.2495 10.2136 10.4640 9.4675 2.6184 2.5263 4.0220 48.4274 2.1345 3.3331 2.9785 39.7496 20.2940 2.0770 5.9299 1.5728 9.8970 13.7530 15.6506 2.8166 17.8764 3.6828 7.6050 4.1466 7.2106 190.1369 34.5448 181.1824 16.8390 10.1479 40.9323 77.4216 7.5688 60.5189 14.3774 50.7254 19.4553 69.0279 41.3346 49.6183 23.2679 63.6787 20.4433 0.0270 2.9881 0.1311 11.3595
1.4076 0.7744 0.9509 0.4020 0.3909 0.2484 1.0514 0.6600 0.9102 2.0587 0.5352 0.6605 0.3613 4.1186 0.5893 1.3462 2.3875 0.6489 8.2775 2.3271 9.9827 1.6522 2.1615 1.6184 1.7996 9.4873 10.6254 1.4561 1.5633 1.1985 5.9700 4.7277 2.7147 2.4454 6.3226 1.3027 2.0064 3.9797 1.2342 2.5548 3.8089 3.2394 2.1848 2.3983 6.3633 4.3771 8.5987 2.6885 3.2335 13.1150 3.6707 4.1955 1.6268 3.8337 2.2144 2.3174 0.9419 1.9469 11.5366 9.6378 19.5356 3.9737 8.2187 11.6864 7.8186 7.7476 4.3704 15.5153 38.8299 47.1872 71.7040 139.8215 44.3346 110.1649 47.0761 168.3726 80.8968 111.7246 44.7478 51.1674 50.4108 27.3360 62.3322 80.9248 95.2672 46.7098 28.9345
0.7137 0.5737 0.7352 0.1926 0.7341 0.6923 0.1348 0.7430 0.7032 0.6781 0.4381 0.6322 0.4193 0.5215 0.6122 0.1961 0.4039 0.7480 0.0569 0.5701 0.0654 0.7417 0.0761 0.3531 0.3454 0.5971 0.2259 0.5767 0.7272 0.6788 0.6572 0.7125 0.7055 0.7496 0.7484 0.7258 0.6552 0.4517 0.7487 0.6727 0.6403 0.6573 0.6827 0.3793 0.6993 0.3427 0.7494 0.7258 0.7483 0.7409 0.7499 0.7424 0.7041 0.7500 0.7499 0.7477 0.5043 0.6709 0.7171 0.7487 0.7455 0.6133 0.7218 0.7243 0.7382 0.4773 0.7134 0.2487 0.6775 0.7435 0.3707 0.3090 0.0814 0.0786 0.2461 0.0697 0.6112 0.1623 0.6181 0.7366 0.7484 0.7383 0.4481 0.1481 0.3172 0.7235 0.1880
0.8330 0.7291 0.8474 0.3230 0.8467 0.8181 0.2376 0.8525 0.8258 0.8082 0.6093 0.7746 0.5908 0.6855 0.7595 0.3278 0.5754 0.8558 0.1077 0.7262 0.1228 0.8517 0.1414 0.5219 0.5135 0.7477 0.3686 0.7315 0.8421 0.8087 0.7931 0.8321 0.8273 0.8569 0.8561 0.8411 0.7917 0.6223 0.8563 0.8043 0.7807 0.7932 0.8114 0.5500 0.8231 0.5104 0.8568 0.8411 0.8561 0.8512 0.8571 0.8522 0.8264 0.8571 0.8571 0.8556 0.6705 0.8030 0.8353 0.8563 0.8542 0.7603 0.8384 0.8401 0.8494 0.6462 0.8327 0.3983 0.8077 0.8529 0.5409 0.4721 0.1505 0.1457 0.3950 0.1303 0.7587 0.2793 0.7640 0.8483 0.8561 0.8494 0.6189 0.2580 0.4817 0.8396 0.3165
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
1434.12009 2217.02024 2929.56772
0.99986 0.01558 0.00625 -0.01551 0.99982 -0.01082 -0.00642 0.01072 0.99992
1
0.06040 0.03907 0.02957
1.25843 0.81404 0.61604
132.04 172.18 225.27 243.73 273.48 355.46 407.03 417.60 463.63 476.71 515.26 541.74 570.72 618.39 683.57 708.31 809.68 890.45 972.44 999.96 1062.65 1071.09 1202.35 1230.13 1296.74 1352.90 1372.84 1420.82 1429.10 1452.96 1510.01 1571.20 1588.72 1592.30 1642.71 1660.00 1716.41 1741.02 1775.48 1833.58 1858.97 1875.56 1893.36 1962.07 1993.39 2024.19 2065.54 2098.27 2117.61 2132.88 2164.69 2173.30 2184.56 2202.25 2229.48 2249.14 2256.65 2262.62 2343.36 2358.25 2364.31 2381.22 2385.19 2388.29 2396.64 2446.83 2643.95 2741.28 4542.49 4596.14 4605.21 4609.39 4629.46 4644.51 4658.72 4664.35 4668.68 4683.39 4706.76 4719.60 4730.81 4735.84 4749.24 5358.82 5360.75 5482.51 5601.06
0.307089
0.318576
0.319520
0.270799
-514.874313
-514.862827
-514.861882
-514.910604
1.634144D-04
MUNgauss
RevisionA2.1
retrievium
24-Nov-2022
GDB_13 Smiles: CC1CCNC(=N)CCCC1N
RHF
6-31G(d)
(6D,10F)
C1
169.157898
|X|Y|Z|
26.413069 17.053566 33.282121
24.657461
9
|36.858105|
|12.387309|36.858105|
|7.366588|12.236125|36.858105|
|6.347716|7.141677|12.364441|36.858105|
|5.725933|5.949187|7.475365|13.124472|53.358707|
|4.450202|4.990568|5.998527|7.664616|18.729060|36.858105|
|3.626943|4.208717|5.311785|6.325319|10.995149|15.122043|53.358707|
|4.187977|4.496423|4.626618|5.161045|10.667707|12.601104|10.801008|36.858105|
|5.157968|5.603756|4.964101|4.897077|8.812373|7.548440|7.438198|12.346490|36.858105|
|5.313889|7.072519|6.011657|5.024528|7.715113|6.477317|7.311878|7.408701|12.313653|36.858105|
|7.219601|12.133900|7.237079|5.153266|6.888689|4.934690|5.739665|4.988755|7.168295|12.381461|36.858105|
|6.374066|7.507641|4.848737|3.882208|5.351750|3.815012|4.480689|4.131298|6.031208|7.817940|13.055410|53.358707|
|17.545139|8.798251|6.917335|6.389950|7.159771|3.986902|4.568428|3.603832|4.111759|4.210012|5.353823|6.492480|0.500000|
|17.582848|8.762894|5.420566|4.670684|6.003341|3.682200|4.197965|3.653744|4.624360|4.773508|6.619657|9.668428|0.303959|0.500000|
|17.591299|8.592295|6.390575|6.530590|9.299781|5.066404|5.313921|4.916661|6.049331|5.452103|6.368349|7.796585|0.302810|0.303824|0.500000|
|9.143528|17.498953|9.018518|5.539941|6.161852|3.943659|4.783529|3.602491|4.344976|5.470041|9.109735|9.333546|0.218278|0.222314|0.174439|0.500000|
|5.481334|8.765716|17.556840|8.843423|8.992185|6.291383|8.309652|4.794017|5.013683|6.643954|7.223703|6.360358|0.139397|0.122656|0.139225|0.199973|0.500000|
|6.253155|8.830568|17.511472|9.043028|7.596911|4.598451|5.876086|3.674983|3.877742|4.569789|5.579315|5.624596|0.184342|0.135693|0.145002|0.239764|0.306043|0.500000|
|4.713802|5.356930|8.892634|17.577390|12.481214|6.840525|9.024600|4.522346|4.075869|4.237359|4.215600|4.448544|0.135302|0.103453|0.132424|0.126116|0.218997|0.220909|0.500000|
|6.790358|6.410989|8.797967|17.594574|12.691992|5.713420|6.506252|4.322285|4.224628|4.177296|4.480059|4.914284|0.216177|0.136947|0.194447|0.145961|0.173878|0.220448|0.306606|0.500000|
|6.655100|6.073061|6.455506|9.266950|26.119851|9.526560|8.165711|7.796010|7.207733|5.670419|5.193760|5.768303|0.162542|0.141010|0.254918|0.126562|0.152841|0.138132|0.182193|0.232925|0.500000|
|3.564376|4.141540|5.632873|7.091754|10.529718|10.109337|25.796313|5.813136|4.482814|4.576118|3.908569|4.160457|0.094693|0.083406|0.104196|0.098007|0.178815|0.131921|0.239341|0.145718|0.154572|0.500000|
|3.466602|3.815444|3.967668|4.245141|7.810198|9.054119|10.542828|17.617695|8.754377|6.561816|4.375724|5.036178|0.084503|0.086369|0.108068|0.088381|0.119334|0.090412|0.109106|0.099616|0.151693|0.153132|0.500000|
|3.881099|3.880758|3.937068|4.578970|9.457264|8.897536|8.387940|17.504372|8.783096|5.439348|4.114635|4.934209|0.094762|0.095526|0.130679|0.088338|0.108895|0.090065|0.112617|0.112981|0.210360|0.136011|0.302247|0.500000|
|4.242911|4.450887|3.908683|3.832117|6.536560|5.538445|6.012175|8.881403|17.562105|8.768772|5.773229|7.600376|0.096411|0.112146|0.134834|0.102007|0.110500|0.089122|0.092052|0.095245|0.147496|0.102434|0.217263|0.210146|0.500000|
|6.485720|6.180925|5.114010|5.183566|9.307794|6.611689|6.427255|8.806882|17.560420|8.718722|7.046817|8.640631|0.136798|0.159683|0.236960|0.129600|0.132596|0.111623|0.114784|0.130674|0.244881|0.113715|0.173352|0.218743|0.307205|0.500000|
|4.705154|6.474162|6.643847|5.543364|8.329795|7.720469|9.485988|7.527773|8.819120|17.606964|8.890243|7.736744|0.109497|0.113819|0.132493|0.142738|0.233909|0.137748|0.135186|0.120932|0.154330|0.160531|0.196746|0.147313|0.182122|0.183254|0.500000|
|4.270626|5.374810|4.617849|3.925193|5.886304|4.985250|6.067115|5.929531|8.835654|17.577314|9.074016|10.162637|0.097141|0.112946|0.119778|0.127339|0.143186|0.104599|0.096107|0.093879|0.120622|0.106594|0.162882|0.128400|0.232630|0.181313|0.306774|0.500000|
|5.513072|9.016489|6.629797|4.549380|5.809340|4.296996|5.364141|4.207733|5.440009|9.158329|17.529635|12.739306|0.125116|0.144316|0.133277|0.240757|0.204562|0.153238|0.109389|0.109551|0.116414|0.103562|0.108237|0.097112|0.129601|0.141902|0.226512|0.228889|0.500000|
|6.831758|6.719543|4.491583|3.847340|5.519978|3.858609|4.399845|4.332641|6.565254|7.033111|9.286423|25.887565|0.137792|0.222758|0.184380|0.161861|0.116543|0.106041|0.088877|0.101715|0.127180|0.082811|0.104930|0.109021|0.173205|0.212959|0.142254|0.179978|0.182758|0.500000|
|6.251894|7.073704|4.554423|3.599116|4.755617|3.307374|3.968587|3.451894|4.643361|5.726066|9.296963|25.870141|0.135507|0.210903|0.145487|0.207357|0.119235|0.113651|0.085198|0.095550|0.103725|0.076981|0.086758|0.086102|0.120369|0.138294|0.128029|0.153066|0.225119|0.328448|0.500000|
514.730183
-2791.661133
1040.134815
-73.530727
-1310.326861
795.145460
-515.181401
2.000877
4010000000000007
418519CC68000000
411CBBA3F51B3BEA
40F1254000000000
C018000000000003
41616BEA20000000