Version2.5
2022-04-08T17:46:27Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
20-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: C1C2N3CC(C3)C3N4CC(C4)C123
RHF
6-31G(d)
(6D,7F)
C1C2N3CC(C3)C3N4CC(C4)C123
C1[X(C10H14N2)]
72
C1
208
C1C2N3CC(C3)C3N4CC(C4)C123
C1N2CC1C1C3(C2C3)C2CN1C2
C1C2CN1C3CC34C5CN(C5)C24
InChIKey=CZGRHUYRMFQUHB-UHFFFAOYSA-N
InChI=1S/C10H14N2/c1-8-10(1)7-4-12(5-7)9(10)6-2-11(8)3-6/h6-9H,1-5H2
InChI=1/C10H14N2/c1-8-10(1)7-4-12(5-7)9(10)6-2-11(8)3-6/h6-9H,1-5H2
C1C2N3CC(C3)C3N4CC(C4)C123
C01[X(C10H14N2)]
72
C1
208
C1C2N3CC(C3)C3N4CC(C4)C123
C1[N@@]2C[C@H]1[C@H]1[C@@]3([C@H]2C3)[C@H]2C[N@@]1C2
C1C2CN1[C@@H]3C[C@@]34C5CN(C5)[C@@H]24
InChIKey=CZGRHUYRMFQUHB-KXUCPTDWSA-N
InChI=1S/C10H14N2/c1-8-10(1)7-4-12(5-7)9(10)6-2-11(8)3-6/h6-9H,1-5H2/t8-,9+,10-/m1/s1
InChI=1/C10H14N2/c1-8-10(1)7-4-12(5-7)9(10)6-2-11(8)3-6/h6-9H,1-5H2/t8-,9+,10-/m1/s1
4.953662126705D+02
-2.696560470843D+03
770.4730844754
-495.5593047
1-A
1565.9068
44
164
208
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.23749 0.24606 0.25644 0.26345 0.26583 0.27563 0.28960 0.29880 0.30447 0.31885 0.32377 0.33466 0.33662 0.34228 0.35172 0.35982 0.36653 0.38593 0.40490 0.40889 0.41493 0.43597 0.43760 0.45718 0.46317 0.48294 0.49488 0.53076 0.55007 0.57237 0.69898 0.71618 0.72685 0.73638 0.76540 0.78368 0.80965 0.82482 0.84362 0.85331 0.86220 0.86827 0.87498 0.90306 0.90591 0.91573 0.92402 0.94995 0.96822 0.97584 0.97972 1.02617 1.03808 1.04145 1.06352 1.07122 1.07885 1.10306 1.11424 1.12407 1.13732 1.13902 1.15504 1.16156 1.17374 1.18593 1.19860 1.21364 1.21845 1.23122 1.24239 1.25078 1.25463 1.27038 1.29124 1.29657 1.32138 1.40437 1.42576 1.45765 1.51787 1.54259 1.55469 1.60669 1.62938 1.64753 1.69428 1.72888 1.77449 1.83067 1.85682 1.87792 1.91918 1.95901 1.99344 1.99707 2.02694 2.05325 2.06222 2.08389 2.10377 2.12200 2.16373 2.20117 2.22212 2.23748 2.27203 2.28540 2.29890 2.31532 2.33151 2.34773 2.36844 2.42340 2.44073 2.45547 2.46247 2.49004 2.49501 2.51765 2.53151 2.57752 2.58881 2.63334 2.64443 2.64644 2.66136 2.71741 2.72672 2.75542 2.77744 2.81979 2.83847 2.84947 2.85546 2.86808 2.89888 2.92518 2.93300 2.95554 2.96820 2.99454 3.03953 3.13255 3.14804 3.19002 3.19637 3.24037 3.26156 3.29996 3.34278 3.34895 4.57353 4.67571 4.72402 4.76013 4.80521 4.82176 4.85294 4.96153 5.06722 5.09473 5.15866 5.25241
15.46111
0.9803 0.7668 0.0524
1.2457
|XX|YY|ZZ|XY|XZ|YZ|
-75.8356 -74.1170 -69.9064 6.7209 4.9878 -2.4445
|XX|YY|ZZ|XY|XZ|YZ|
-2.5493 -0.8307 3.3799 6.7209 4.9878 -2.4445
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
23.2823 7.6212 0.0023 -7.5480 -5.9239 -5.5291 -0.3934 1.3094 5.2255 -1.1629
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1197.4660 -575.9231 -342.7705 32.5398 32.2795 22.9350 -1.2738 0.1868 -2.9305 -306.5276 -258.0636 -150.8200 -13.8252 10.4000 1.4826
0
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162.11570
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
171.0672 248.0578 317.5212 355.4691 412.1155 445.0814 456.2901 548.0835 573.2974 600.9216 655.6928 670.5931 835.7814 842.3546 889.1946 910.6297 924.2752 931.2843 950.7281 976.0959 996.9388 1009.2875 1023.2673 1046.7102 1056.7805 1083.8148 1117.5933 1119.9142 1135.5661 1146.2440 1160.6326 1169.3309 1194.8369 1214.0351 1219.6820 1238.2344 1246.3680 1272.6683 1326.3363 1340.0604 1344.3337 1353.5715 1368.2720 1381.2426 1395.5761 1399.8458 1420.3580 1443.5602 1465.6845 1471.1082 1503.6729 1545.2950 1558.8152 1646.3353 1657.8586 1670.4932 1690.7005 1705.7081 3219.8229 3245.3848 3248.7198 3252.7772 3267.8935 3274.1320 3288.3534 3299.2294 3305.0919 3310.2278 3319.5797 3328.1489 3369.8403 3383.6275
3.2472 3.3064 2.9349 3.3558 2.6098 2.9991 2.9965 2.5307 3.1461 2.3822 2.9783 2.0392 3.3349 2.3066 2.4967 1.9496 2.0597 3.1764 2.6097 3.0771 1.9954 3.0105 2.5277 2.7688 2.4929 2.6196 2.0605 2.2220 1.6694 1.4629 2.4403 1.6693 1.6222 1.4314 1.6978 1.3739 1.4595 1.4901 1.7246 1.7630 1.7841 1.7183 1.3534 1.8073 1.7624 1.3077 1.7310 1.5586 1.6058 1.7464 1.5825 1.4817 1.7076 1.2845 1.2028 1.1339 1.1185 1.1152 1.0859 1.0675 1.0596 1.0668 1.0724 1.0855 1.0914 1.0834 1.1091 1.0826 1.1017 1.0906 1.0938 1.1139
0.0560 0.1199 0.1743 0.2498 0.2612 0.3500 0.3676 0.4479 0.6092 0.5068 0.7544 0.5403 1.3725 0.9643 1.1631 0.9525 1.0367 1.6231 1.3898 1.7273 1.1685 1.8069 1.5594 1.7873 1.6403 1.8130 1.5163 1.6420 1.2684 1.1325 1.9368 1.3448 1.3645 1.2430 1.4881 1.2411 1.3358 1.4220 1.7875 1.8653 1.8997 1.8549 1.4929 2.0315 2.0224 1.5098 2.0575 1.9136 2.0325 2.2268 2.1081 2.0846 2.4447 2.0512 1.9477 1.8644 1.8837 1.9117 6.6327 6.6242 6.5889 6.6504 6.7473 6.8562 6.9533 6.9483 7.1381 6.9890 7.1526 7.1173 7.3184 7.5138
2.0018 0.1974 1.0789 2.3694 0.1832 0.2020 0.5729 2.9739 1.0232 1.0322 2.5037 5.1319 3.6491 20.9915 0.9390 1.0296 5.4709 15.2103 10.5313 23.3407 13.5130 6.6526 3.6259 4.5171 1.3646 6.0817 13.2397 5.7265 6.1880 1.4769 15.9554 2.4645 1.5608 1.1909 0.8754 1.4776 8.5371 5.2510 4.7045 1.6149 10.1482 6.0692 1.0113 15.3776 15.5754 0.1614 1.7380 2.9837 3.1225 0.3098 8.2997 0.6593 19.5219 3.2255 4.6373 4.7866 1.6937 0.5355 22.0775 33.7135 81.6772 45.0547 31.6504 94.1755 40.9876 5.9921 48.8730 53.8506 47.7160 35.0562 35.6172 19.6193
0.2730 0.3918 0.5429 0.8327 2.0237 4.3465 2.9612 1.6555 7.6234 1.4692 1.1477 5.6268 2.5917 7.8581 10.1337 4.1657 4.4664 7.7245 2.0074 6.4723 3.0566 4.6616 1.8902 5.0634 5.7668 9.2918 7.2531 15.0833 7.2848 0.9552 7.4783 7.8302 11.5384 2.2722 1.6725 7.8474 3.3135 1.5770 6.8783 9.5280 3.1763 0.9574 0.9827 2.3899 1.8047 0.7187 3.9597 0.8330 1.1902 1.3046 4.5395 5.6327 7.3168 8.4779 9.5210 2.3138 6.7404 12.6734 33.4710 61.7929 66.1458 122.0045 113.7579 181.6652 120.3047 82.7923 125.5435 75.6441 62.3661 137.8558 39.9986 56.3125
0.7436 0.5678 0.7208 0.5705 0.3912 0.2587 0.7497 0.4701 0.1978 0.4016 0.4634 0.1861 0.1050 0.3037 0.4981 0.7304 0.7462 0.3183 0.4333 0.6485 0.7291 0.6637 0.6258 0.4674 0.6057 0.3877 0.3155 0.2901 0.6160 0.6939 0.4620 0.1893 0.4038 0.2970 0.6447 0.7370 0.3887 0.7112 0.7500 0.7490 0.5680 0.7192 0.7207 0.4036 0.6843 0.7445 0.5648 0.5796 0.3478 0.4431 0.5427 0.4642 0.4353 0.7384 0.7281 0.6817 0.6914 0.6500 0.5114 0.4649 0.2420 0.4250 0.5301 0.0639 0.1283 0.2744 0.4686 0.4028 0.7384 0.1678 0.2954 0.7499
0.8529 0.7243 0.8377 0.7265 0.5624 0.4111 0.8569 0.6395 0.3303 0.5730 0.6333 0.3139 0.1901 0.4659 0.6650 0.8442 0.8546 0.4829 0.6046 0.7868 0.8433 0.7978 0.7698 0.6370 0.7545 0.5587 0.4797 0.4497 0.7624 0.8193 0.6320 0.3183 0.5753 0.4580 0.7840 0.8486 0.5598 0.8312 0.8571 0.8565 0.7245 0.8367 0.8377 0.5751 0.8126 0.8535 0.7219 0.7339 0.5161 0.6141 0.7036 0.6340 0.6066 0.8495 0.8426 0.8107 0.8175 0.7878 0.6767 0.6347 0.3897 0.5965 0.6929 0.1201 0.2274 0.4307 0.6382 0.5743 0.8495 0.2873 0.4560 0.8571
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
6 6 7 6 6 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 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
954.10875 1783.20719 2084.42371
0.99962 0.02420 0.01301 -0.02358 0.99869 -0.04531 -0.01409 0.04499 0.99889
1
0.09078 0.04857 0.04155
1.89155 1.01208 0.86582
246.13 356.90 456.84 511.44 592.94 640.37 656.50 788.57 824.85 864.59 943.40 964.83 1202.50 1211.96 1279.35 1310.19 1329.83 1339.91 1367.89 1404.38 1434.37 1452.14 1472.25 1505.98 1520.47 1559.37 1607.97 1611.31 1633.83 1649.19 1669.89 1682.41 1719.10 1746.73 1754.85 1781.54 1793.25 1831.09 1908.30 1928.05 1934.20 1947.49 1968.64 1987.30 2007.92 2014.07 2043.58 2076.96 2108.79 2116.60 2163.45 2223.33 2242.79 2368.71 2385.29 2403.47 2432.54 2454.13 4632.61 4669.38 4674.18 4680.02 4701.77 4710.75 4731.21 4746.86 4755.29 4762.68 4776.13 4788.46 4848.45 4868.29
0.248248
0.255492
0.256436
0.216258
-495.311057
-495.303813
-495.302869
-495.343047
1.347577D-04
MUNgauss
RevisionA2.1
retrievium
08-Apr-2022
GDB_13 Smiles: C1C2N3CC(C3)C3N4CC(C4)C123
RHF
6-31G(d)
(6D,10F)
C1
162.115699
|X|Y|Z|
20.600465 29.658718 16.182764
21.463178
12
|36.858105|
|12.706229|36.858105|
|7.312222|13.069533|53.358707|
|6.446904|7.772749|17.430220|36.858105|
|5.620632|6.972851|12.143625|12.332426|36.858105|
|5.304565|8.111698|17.423251|9.387729|12.298412|36.858105|
|7.091141|7.426014|9.240426|7.825282|12.435071|7.334788|36.858105|
|5.093122|5.288840|6.428303|4.954232|7.298175|5.506743|12.861379|53.358707|
|5.479580|4.984181|5.533258|4.124320|5.099080|4.235058|8.418509|17.272044|36.858105|
|7.018442|6.972432|6.758283|4.482612|5.370168|5.041590|8.182216|12.524967|12.322512|36.858105|
|4.977634|5.689605|6.486378|4.384401|5.982388|5.691876|8.146544|17.325318|9.429814|12.375274|36.858105|
|12.721060|12.741474|10.312599|6.706631|7.519067|6.717095|12.314531|11.071359|8.128533|12.519826|8.079616|36.858105|
|17.716624|8.463437|9.016718|6.921251|5.446336|4.792885|6.509517|6.226653|4.806410|5.368463|4.167335|8.504845|0.500000|
|17.682362|8.693385|7.455042|4.755988|4.315399|4.253454|5.305315|5.875551|4.963756|6.462042|4.435195|8.628818|0.294391|0.500000|
|8.648010|17.684453|12.307475|5.611429|5.287315|6.713637|5.499703|6.095283|4.352075|6.309226|5.251426|8.526250|0.171056|0.216335|0.500000|
|4.820513|5.668553|12.341027|17.591474|8.623595|7.723264|5.601307|5.470274|3.379271|3.599083|3.628926|4.873818|0.144917|0.106444|0.126445|0.500000|
|7.250579|7.033651|11.788419|17.618595|8.378743|6.307804|7.318452|6.359046|4.168824|4.367332|4.007341|6.578264|0.256765|0.144985|0.141784|0.301402|0.500000|
|4.327063|4.994524|8.327696|8.331135|17.584709|8.347846|8.709691|8.973616|4.528169|4.421020|5.172632|5.459913|0.120052|0.097383|0.113556|0.204983|0.179554|0.500000|
|4.935386|7.592647|11.919034|6.308908|8.256326|17.658888|6.514415|7.646294|4.362368|5.527972|6.734576|6.570668|0.118069|0.115532|0.199259|0.149506|0.135008|0.177751|0.500000|
|4.192061|5.794624|12.247986|7.758699|8.715063|17.574333|5.406022|5.958748|3.459236|3.929819|4.448421|4.878434|0.109961|0.097210|0.143708|0.219898|0.149713|0.208581|0.301326|0.500000|
|6.562967|5.896802|7.585308|7.212246|9.019629|5.529859|17.554167|12.556362|7.602663|6.330832|5.868284|8.655514|0.190487|0.139125|0.125201|0.149475|0.219053|0.210605|0.134311|0.124111|0.500000|
|4.251135|3.977090|4.565323|3.370156|4.097187|3.554919|5.861905|12.143447|17.607658|8.571433|7.951527|5.687187|0.105717|0.112274|0.101275|0.079588|0.093855|0.105826|0.103891|0.083481|0.152040|0.500000|
|5.689609|4.683213|5.275635|4.116634|4.767939|3.837608|7.696265|11.811890|17.584543|8.362596|6.294029|7.323976|0.147797|0.143159|0.111213|0.093776|0.122189|0.118772|0.105178|0.088788|0.235099|0.298297|0.500000|
|6.294814|6.084181|5.851871|3.766222|4.218591|4.208078|5.662221|8.322661|8.169806|17.599663|8.197720|8.459614|0.133055|0.184324|0.170904|0.086723|0.103206|0.099123|0.130046|0.094690|0.132497|0.194930|0.179474|0.500000|
|4.690495|5.984020|7.262317|4.627754|6.454880|7.115197|7.213911|11.788013|6.282135|8.354663|17.690132|7.166331|0.109583|0.114917|0.158807|0.108080|0.111565|0.153007|0.272339|0.150942|0.143400|0.152502|0.133428|0.179981|0.500000|
|3.981503|4.352417|5.123509|3.525352|4.573690|4.407634|5.769723|12.237134|8.022417|8.626648|17.601978|5.677168|0.095386|0.103156|0.116484|0.084195|0.091209|0.117235|0.143222|0.102083|0.129165|0.236598|0.153130|0.195949|0.300760|0.500000|
495.366643
-2696.562204
1005.512966
-70.349850
-1266.032445
770.473140
-495.559305
2.000389
409EFFFFFFFFFFF8
4196A363FFFFFFFC
413076D45D1745CF
4142AEA000000000
4048000000000000
41DC688357FFFFFE