Version2.5
2022-07-29T04:38:29Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
26-Jul-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CCCC2C3CC3C=NN12
RHF
6-31G(d)
(6D,7F)
CC1CCCC2C3CC3C=NN12
C1[X(C10H16N2)]
78
C1
212
CC1CCCC2C3CC3C=NN12
CC1CCCC2N1N=CC1C2C1
CC1CCCC2C3CC3C=NN12
InChIKey=OQMPPRSLNJXJKP-UHFFFAOYSA-N
InChI=1S/C10H16N2/c1-7-3-2-4-10-9-5-8(9)6-11-12(7)10/h6-10H,2-5H2,1H3
InChI=1/C10H16N2/c1-7-3-2-4-10-9-5-8(9)6-11-12(7)10/h6-10H,2-5H2,1H3
CC1CCCC2C3CC3C=NN12
C01[X(C10H16N2)]
78
C1
212
CC1CCCC2C3CC3C=NN12
C[C@H]1CCC[C@H]2[N@]1NC[C@H]1[C@@H]2C1
C[C@H]1CCC[C@@H]2[C@H]3C[C@H]3CNN12
InChIKey=SHJOZDFFZBSEIQ-AATLWQCWSA-N
InChI=1S/C10H18N2/c1-7-3-2-4-10-9-5-8(9)6-11-12(7)10/h7-11H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1
InChI=1/C10H18N2/c1-7-3-2-4-10-9-5-8(9)6-11-12(7)10/h7-11H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1
4.964584933323D+02
-2.672809571858D+03
757.3076699456
-496.8243046
1-A
1954.0191
45
167
212
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.58235 -15.57322 -11.25732 -11.25155 -11.24435 -11.23406 -11.23180 -11.23061 -11.21894 -11.21666 -11.21211 -11.20008 -1.32136 -1.16330 -1.14703 -1.04979 -1.03942 -0.94419 -0.89054 -0.87106 -0.83759 -0.81244 -0.75512 -0.70873 -0.68354 -0.67692 -0.64670 -0.62077 -0.60132 -0.59246 -0.57920 -0.56066 -0.55381 -0.53268 -0.52037 -0.50619 -0.49863 -0.48738 -0.46075 -0.45864 -0.44737 -0.42690 -0.40636 -0.38852 -0.31364
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.18097 0.22869 0.23845 0.25414 0.27250 0.28502 0.29115 0.29592 0.30702 0.30742 0.32563 0.33095 0.33391 0.34019 0.35076 0.35460 0.37280 0.38088 0.39000 0.39979 0.41010 0.42663 0.43571 0.44844 0.45976 0.46884 0.47831 0.50325 0.52919 0.59710 0.62918 0.69336 0.71930 0.73013 0.74550 0.75276 0.75635 0.78539 0.79469 0.81538 0.83919 0.85709 0.87117 0.88161 0.89853 0.90719 0.92585 0.93857 0.94092 0.95164 0.96523 0.97581 0.98159 1.01266 1.04480 1.05831 1.08385 1.09718 1.10670 1.13202 1.13513 1.14725 1.15579 1.15875 1.16681 1.16946 1.18137 1.19185 1.19756 1.20067 1.20759 1.21445 1.22348 1.23383 1.24996 1.25565 1.26200 1.27637 1.29370 1.31315 1.36281 1.38506 1.45077 1.49128 1.50930 1.53509 1.56293 1.61296 1.65503 1.67859 1.69320 1.71642 1.75501 1.79469 1.85114 1.89513 1.90198 1.90845 1.97226 2.00708 2.02261 2.03941 2.08443 2.09453 2.13251 2.15976 2.16826 2.18955 2.20752 2.21619 2.23085 2.26262 2.27349 2.30190 2.31321 2.32136 2.34465 2.37971 2.40741 2.41943 2.45855 2.48630 2.50597 2.52872 2.53365 2.55820 2.57705 2.63214 2.64713 2.65816 2.68040 2.70148 2.72982 2.75012 2.75597 2.78373 2.79919 2.82268 2.84157 2.87532 2.91635 2.96530 2.97946 2.99008 3.02967 3.04466 3.08369 3.12204 3.14162 3.17396 3.19168 3.26771 3.27890 3.46162 3.60622 4.34350 4.52677 4.61257 4.63145 4.68262 4.75399 4.80159 4.90694 4.94963 5.00160 5.08350 5.14042
13.45891
0.5636 -1.7662 -0.6596
1.9678
|XX|YY|ZZ|XY|XZ|YZ|
-67.6627 -75.8593 -75.0478 -0.7608 0.4307 -1.0611
|XX|YY|ZZ|XY|XZ|YZ|
5.1939 -3.0027 -2.1912 -0.7608 0.4307 -1.0611
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
12.1281 -5.5006 -0.3959 2.5725 2.8566 6.4169 1.9290 -1.4128 1.4045 -0.5709
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1603.3091 -771.0716 -277.6616 -11.0811 13.8960 4.0240 -4.1557 -4.6687 0.7261 -379.6254 -317.9860 -176.0180 4.0527 -0.4768 1.0425
0
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164.13135
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
89.5864 132.6118 183.2814 230.9110 265.5753 298.1569 341.5619 347.7825 393.9373 443.0628 480.7670 516.3950 561.7338 597.8547 660.5118 668.2310 779.8774 845.9532 891.2016 898.4882 910.5128 945.0487 955.7770 977.7025 999.6058 1026.3167 1051.0645 1092.2709 1107.1556 1124.0575 1134.0508 1164.5931 1190.3330 1199.0828 1205.7810 1235.6773 1247.0023 1255.7936 1281.6672 1292.1004 1326.3762 1341.8919 1408.0595 1418.3260 1442.5922 1478.9443 1492.0206 1512.1546 1523.4990 1527.6412 1532.0384 1533.4753 1543.6291 1562.0713 1583.8596 1627.6636 1632.7500 1643.8172 1647.4932 1650.9959 1657.8043 1912.7507 3144.6690 3197.9772 3202.9546 3204.7946 3212.8687 3234.5830 3239.5496 3251.3013 3253.6134 3272.2745 3292.5500 3308.6195 3326.4198 3339.9718 3348.2452 3392.2771
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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
6 6 6 6 6 6 6 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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
1073.26531 2192.92604 2817.71586
0.99993 -0.01202 0.00131 0.01204 0.99967 -0.02284 -0.00103 0.02286 0.99974
1
0.08070 0.03950 0.03074
1.68154 0.82298 0.64050
128.89 190.80 263.70 332.23 382.10 428.98 491.43 500.38 566.79 637.47 691.72 742.98 808.21 860.18 950.33 961.44 1122.07 1217.14 1282.24 1292.72 1310.02 1359.71 1375.15 1406.70 1438.21 1476.64 1512.25 1571.53 1592.95 1617.27 1631.65 1675.59 1712.62 1725.21 1734.85 1777.86 1794.16 1806.81 1844.03 1859.04 1908.36 1930.68 2025.88 2040.65 2075.57 2127.87 2146.68 2175.65 2191.98 2197.93 2204.26 2206.33 2220.94 2247.47 2278.82 2341.84 2349.16 2365.09 2370.38 2375.41 2385.21 2752.02 4524.48 4601.18 4608.34 4610.98 4622.60 4653.84 4660.99 4677.90 4681.22 4708.07 4737.25 4760.37 4785.98 4805.47 4817.38 4880.73
0.269383
0.278876
0.279820
0.234843
-496.554921
-496.545429
-496.544485
-496.589461
1.508502D-04
MUNgauss
RevisionA2.1
retrievium
29-Jul-2022
GDB_13 Smiles: CC1CCCC2C3CC3C=NN12
RHF
6-31G(d)
(6D,10F)
C1
164.131349
|X|Y|Z|
23.609751 34.493890 14.379298
22.708603
11
|36.858105|
|12.412361|36.858105|
|7.450971|12.437442|36.858105|
|5.953273|7.494904|12.459380|36.858105|
|5.062966|6.506777|7.616326|12.477582|36.858105|
|6.054902|7.675438|6.522983|7.516050|12.456515|36.858105|
|4.226032|5.003203|4.422310|4.913628|7.588790|12.495311|36.858105|
|3.741666|4.003979|3.459185|3.763219|5.020445|7.294338|12.719436|36.858105|
|3.913064|4.512582|3.738035|3.788810|4.986503|7.456388|12.785095|12.673348|36.858105|
|4.725305|5.441469|4.045210|3.782958|4.543854|6.870029|7.614965|7.338900|12.845857|36.858105|
|6.483032|8.211191|5.222681|4.511640|5.127456|7.862090|6.679170|5.675517|7.850114|15.163401|53.358707|
|7.564152|13.001436|7.811539|6.609089|7.805695|13.015607|7.756741|5.519011|6.842566|8.357954|18.860781|53.358707|
|17.538944|8.817204|6.764927|5.219881|4.207827|4.604545|3.434607|3.084422|3.219193|3.799875|6.721385|7.545429|0.500000|
|17.584588|8.811171|5.460716|4.601972|4.296974|5.479210|4.138768|3.869029|4.096934|5.283505|9.889396|9.458086|0.301435|0.500000|
|17.563462|8.664467|6.718297|6.496070|5.476548|6.407268|4.369401|3.930245|3.852380|4.361557|7.493117|9.008972|0.302293|0.301454|0.500000|
|8.970812|17.598369|8.931161|5.522891|4.966343|5.681282|4.245586|3.516162|4.114837|5.176738|10.621691|12.744001|0.217605|0.214790|0.173319|0.500000|
|5.499531|8.908741|17.531876|8.889301|6.871334|5.742654|4.260809|3.277761|3.666786|3.906767|6.679226|9.567380|0.142507|0.123800|0.137063|0.224249|0.500000|
|7.017424|8.851490|17.537944|8.796902|5.518135|4.876710|3.562498|2.940260|3.119802|3.403620|5.824330|7.675192|0.208502|0.142063|0.174771|0.210369|0.302696|0.500000|
|4.561467|5.477034|8.824086|17.538823|8.835795|5.487632|4.089872|3.222164|3.233199|3.171095|4.969507|6.730658|0.118483|0.102468|0.135508|0.124224|0.216394|0.210216|0.500000|
|6.451676|6.675300|8.805876|17.526147|8.846157|6.705740|4.488480|3.672037|3.534810|3.564474|5.714050|7.786501|0.157988|0.135480|0.223559|0.137300|0.173727|0.213653|0.303983|0.500000|
|4.262329|5.719548|6.848086|8.868027|17.524336|8.917342|7.091986|4.598197|4.897843|4.371898|6.563604|9.548643|0.101971|0.103577|0.120872|0.131477|0.202655|0.139960|0.216038|0.173866|0.500000|
|4.219877|4.872586|5.515242|8.794703|17.527131|8.891013|6.953170|4.996730|4.531230|3.943642|5.713161|7.684274|0.100096|0.102562|0.132046|0.108596|0.140125|0.123193|0.209784|0.215091|0.302133|0.500000|
|6.710360|6.921481|5.741629|6.801623|8.888285|17.455591|8.913485|7.181477|6.290446|6.106837|9.318710|12.365643|0.137216|0.170804|0.223544|0.142145|0.132894|0.128209|0.139348|0.198059|0.174650|0.216848|0.500000|
|3.571548|4.265975|4.082999|4.670235|7.407615|8.616325|17.704565|8.632974|8.647135|5.622388|6.939618|8.175743|0.083700|0.095331|0.102504|0.103227|0.113711|0.092314|0.113812|0.115283|0.218680|0.202635|0.179449|0.500000|
|3.099959|3.292496|2.961012|3.250253|4.242133|5.408359|8.587225|17.708828|8.606989|5.449486|5.930048|5.821545|0.073212|0.088365|0.090563|0.082066|0.079213|0.071246|0.079963|0.088223|0.111600|0.122600|0.147623|0.212024|0.500000|
|4.062554|4.063082|3.426626|3.718573|4.678072|6.838922|8.582813|17.701945|8.561770|6.822087|7.631517|7.234425|0.091869|0.119685|0.121866|0.097982|0.087532|0.082314|0.087435|0.105098|0.113836|0.129819|0.220275|0.171433|0.292334|0.500000|
|3.259498|3.764753|3.251333|3.270602|4.196576|5.502447|8.588157|8.622952|17.688187|8.781138|8.099313|7.186452|0.077058|0.094200|0.088448|0.098998|0.091343|0.076726|0.080159|0.084057|0.120617|0.108160|0.130564|0.211492|0.213178|0.171499|0.500000|
|4.085544|4.435898|3.391475|3.147186|3.617971|4.977274|5.473959|5.848637|8.586120|17.681472|13.074962|8.000754|0.094905|0.131385|0.104177|0.123120|0.091603|0.082245|0.075153|0.083785|0.097618|0.089822|0.130437|0.122086|0.131499|0.158373|0.203678|0.500000|
496.458365
-2672.809211
993.247733
-71.028918
-1254.132031
757.307724
-496.824306
2.000737
4061800000000001
418D201038000002
4124B616E93E93EB
41133CE000000000
C034000000000000
41B4BB2F04FFFFFF