Version2.5
2022-04-08T11:48:02Z
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: C1C2CN1C1C3CN4CC(C13)C24
RHF
6-31G(d)
(6D,7F)
C1C2CN1C1C3CN4CC(C13)C24
C1[X(C10H14N2)]
72
C1
208
C1C2CN1C1C3CN4CC(C13)C24
C1C2CN1C1C3C1C1C2N(C1)C3
C1C2CN1C3C4CN5CC(C34)C25
InChIKey=NVNCWGCUCKFNRE-UHFFFAOYSA-N
InChI=1S/C10H14N2/c1-5-2-11(1)10-7-4-12-3-6(8(7)10)9(5)12/h5-10H,1-4H2
InChI=1/C10H14N2/c1-5-2-11(1)10-7-4-12-3-6(8(7)10)9(5)12/h5-10H,1-4H2
C1C2CN1C1C3CN4CC(C13)C24
C01[X(C10H14N2)]
72
C1
208
C1C2CN1C1C3CN4CC(C13)C24
C1[C@@H]2C[N@]1[C@@H]1[C@H]3[C@@H]1[C@H]1[C@@H]2[N@](C1)C3
C1C2CN1[C@@H]3[C@@H]4C[N@]5C[C@@H]([C@H]34)[C@@H]25
InChIKey=NVNCWGCUCKFNRE-SQXHDICFSA-N
InChI=1S/C10H14N2/c1-5-2-11(1)10-7-4-12-3-6(8(7)10)9(5)12/h5-10H,1-4H2/t6-,7+,8-,9+,10+/m0/s1
InChI=1/C10H14N2/c1-5-2-11(1)10-7-4-12-3-6(8(7)10)9(5)12/h5-10H,1-4H2/t6-,7+,8-,9+,10+/m0/s1
4.953328225827D+02
-2.714500433337D+03
779.3534004301
-495.5652656
1-A
1460.0050
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|
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14.93512
-0.6198 -0.1624 -1.0730
1.2497
|XX|YY|ZZ|XY|XZ|YZ|
-75.5265 -71.4537 -71.6899 -6.1825 3.1347 2.6905
|XX|YY|ZZ|XY|XZ|YZ|
-2.6364 1.4363 1.2001 -6.1825 3.1347 2.6905
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-9.2329 1.7217 -0.7058 -1.7157 -6.5914 -2.4076 4.8306 4.1437 -4.5386 -5.3500
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-985.9168 -540.0820 -423.7117 -33.7623 9.5779 -3.5937 -1.2005 6.6736 6.9448 -264.2582 -237.4523 -169.4224 10.3601 4.9360 -8.2839
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|
198.9337 314.3329 321.6442 370.4577 422.1035 443.7731 494.8328 584.8220 605.3004 652.5783 684.7939 725.3474 794.6531 804.4940 841.7786 874.6285 912.7254 925.3184 945.0581 968.6575 998.9289 1012.8126 1031.7703 1055.3390 1072.6926 1103.1341 1123.8084 1150.6818 1166.7841 1182.3587 1194.7804 1208.9353 1231.4805 1235.4465 1259.4122 1271.1442 1285.5991 1309.0448 1332.5619 1366.0804 1372.4386 1402.9195 1409.2770 1416.7665 1429.8580 1453.3940 1469.1550 1480.6394 1500.2560 1510.2170 1517.5530 1529.5951 1569.7590 1587.2245 1653.9064 1666.1868 1678.3220 1706.6834 3215.6533 3227.5026 3228.7176 3234.5119 3236.2148 3246.7007 3256.0636 3286.1882 3302.6909 3303.5633 3307.2120 3308.7826 3328.2330 3402.4221
3.5577 3.7942 3.4807 2.8421 2.8814 2.8440 2.9598 3.4403 3.1966 3.3746 2.3019 3.4025 2.6304 2.9549 3.4923 2.3660 1.8486 3.0794 2.7663 2.6622 3.2348 2.6851 2.9297 2.3929 2.5394 2.3174 1.7508 1.7817 1.9065 1.7699 1.5483 1.9118 1.8227 1.3339 1.6287 1.6848 1.4433 1.4277 1.3731 1.7139 1.5931 1.7165 1.3136 1.2496 1.4640 1.5697 2.0794 1.5341 1.5664 1.5033 1.6628 1.3287 1.5412 1.6673 1.0899 1.1102 1.1155 1.1046 1.0854 1.0755 1.0711 1.0710 1.0755 1.0794 1.0836 1.1108 1.0918 1.0908 1.1022 1.0900 1.0917 1.0885
0.0830 0.2209 0.2122 0.2298 0.3025 0.3300 0.4270 0.6933 0.6900 0.8467 0.6360 1.0547 0.9786 1.1268 1.4580 1.0664 0.9074 1.5535 1.4557 1.4717 1.9018 1.6228 1.8375 1.5702 1.7216 1.6615 1.3028 1.3899 1.5292 1.4578 1.3023 1.6463 1.6286 1.1996 1.5220 1.6039 1.4055 1.4415 1.4365 1.8845 1.7680 1.9905 1.5371 1.4778 1.7636 1.9536 2.6444 1.9816 2.0772 2.0201 2.2561 1.8317 2.2376 2.4748 1.7566 1.8159 1.8513 1.8956 6.6130 6.6008 6.5787 6.6019 6.6367 6.7036 6.7686 7.0676 7.0168 7.0140 7.1027 7.0307 7.1251 7.4240
0.9090 0.4043 0.5738 1.7076 0.6122 1.2263 0.9440 4.4283 4.5524 0.2254 0.1656 9.1026 14.2981 2.4072 1.3875 3.3135 4.4027 17.2557 4.8207 0.8207 15.8274 0.4234 6.2897 2.5215 19.9796 2.0565 3.3429 3.3197 1.8840 10.5639 7.2338 7.9086 9.2454 0.9635 1.5634 4.0441 6.6144 5.0987 5.2187 7.7630 6.2606 6.1417 0.8077 6.8249 1.6758 7.9607 30.0016 2.3259 4.4967 7.9273 3.7111 0.8253 11.3633 3.4851 1.6714 0.4071 4.7665 1.3236 1.7112 27.0820 32.9479 37.7916 96.4161 113.2431 118.5256 50.4986 35.0802 12.3278 28.3224 46.2908 72.8950 36.4162
0.2641 0.6809 0.1952 1.4844 2.8409 2.4152 0.2143 2.3283 2.2222 2.8489 6.5260 2.2828 6.6283 7.6234 6.4562 7.4008 4.9357 9.9815 6.3230 5.3054 5.8562 9.0816 1.5108 6.9208 3.1215 1.6026 4.8059 6.0045 6.5647 4.7395 5.4265 3.5001 5.8843 2.2032 2.7768 4.6207 1.6132 7.4305 8.6946 2.9935 8.9572 4.2086 0.5265 2.5243 1.2687 3.0175 1.9218 2.3520 2.4589 4.4457 2.5087 5.2217 1.1946 6.6098 15.9522 6.6738 2.2114 16.6190 20.3784 76.8386 57.5993 135.4342 75.6482 61.6684 348.6151 81.2139 55.0296 80.1138 26.0772 88.8708 242.8551 46.7737
0.7449 0.7416 0.7378 0.3846 0.3183 0.5600 0.4836 0.5564 0.3027 0.4659 0.1606 0.6694 0.4087 0.1099 0.1441 0.2233 0.2883 0.2797 0.6987 0.7390 0.5562 0.1918 0.5188 0.6044 0.6748 0.7289 0.7409 0.6368 0.6591 0.7091 0.2346 0.0934 0.7497 0.4781 0.6513 0.7333 0.7218 0.6272 0.6743 0.6076 0.7485 0.5324 0.7473 0.7488 0.6020 0.2402 0.3279 0.7064 0.7257 0.6345 0.7046 0.7500 0.5013 0.4631 0.7420 0.6333 0.4982 0.5997 0.6087 0.6399 0.6477 0.3515 0.7495 0.7315 0.0402 0.7424 0.4672 0.7025 0.7495 0.6881 0.1073 0.2813
0.8538 0.8517 0.8491 0.5555 0.4829 0.7180 0.6519 0.7150 0.4648 0.6356 0.2767 0.8019 0.5802 0.1980 0.2519 0.3651 0.4476 0.4371 0.8227 0.8499 0.7148 0.3219 0.6832 0.7534 0.8058 0.8432 0.8512 0.7781 0.7945 0.8298 0.3801 0.1709 0.8569 0.6469 0.7888 0.8462 0.8384 0.7709 0.8055 0.7559 0.8562 0.6949 0.8554 0.8563 0.7516 0.3874 0.4938 0.8279 0.8410 0.7764 0.8267 0.8571 0.6678 0.6330 0.8519 0.7755 0.6651 0.7498 0.7568 0.7804 0.7862 0.5202 0.8568 0.8450 0.0772 0.8522 0.6368 0.8253 0.8568 0.8153 0.1939 0.4390
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 6 7 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 12.00000 14.00307 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
1046.80269 1600.62489 1779.74704
0.99925 -0.03745 0.00947 0.03687 0.99778 0.05542 -0.01152 -0.05503 0.99842
1
0.08274 0.05411 0.04867
1.72405 1.12752 1.01404
286.22 452.25 462.77 533.01 607.31 638.49 711.95 841.43 870.89 938.91 985.27 1043.61 1143.33 1157.49 1211.13 1258.40 1313.21 1331.33 1359.73 1393.68 1437.24 1457.21 1484.49 1518.40 1543.37 1587.16 1616.91 1655.57 1678.74 1701.15 1719.02 1739.39 1771.83 1777.53 1812.01 1828.89 1849.69 1883.42 1917.26 1965.48 1974.63 2018.49 2027.64 2038.41 2057.25 2091.11 2113.79 2130.31 2158.53 2172.87 2183.42 2200.75 2258.53 2283.66 2379.60 2397.27 2414.73 2455.54 4626.61 4643.66 4645.40 4653.74 4656.19 4671.28 4684.75 4728.09 4751.84 4753.09 4758.34 4760.60 4788.58 4895.33
0.249955
0.256908
0.257852
0.218329
-495.315310
-495.308358
-495.307414
-495.346937
1.325608D-04
MUNgauss
RevisionA2.1
retrievium
08-Apr-2022
GDB_13 Smiles: C1C2CN1C1C3CN4CC(C13)C24
RHF
6-31G(d)
(6D,10F)
C1
162.115699
|X|Y|Z|
26.897189 20.400170 17.899089
21.415286
12
|36.858105|
|12.393911|36.858105|
|9.352795|12.316381|36.858105|
|12.928711|8.958086|12.869500|53.358707|
|7.726057|6.536869|7.720502|17.919235|36.858105|
|6.321452|5.653438|5.371480|9.733965|12.574188|36.858105|
|6.286458|5.955237|4.749824|7.659425|6.921014|12.381573|36.858105|
|5.870598|7.036948|5.040218|6.971810|5.663800|7.526136|12.998587|53.358707|
|4.442848|5.388238|4.529626|6.007162|5.231694|6.731136|8.023920|17.429152|36.858105|
|5.366922|7.021258|6.562135|8.099671|7.180217|7.545217|6.928243|12.214110|12.374733|36.858105|
|5.609173|5.932192|6.366684|9.843279|12.659895|12.643102|7.421557|9.280718|7.684518|12.496663|36.858105|
|7.205374|12.363418|7.585255|8.806258|6.368659|6.605351|7.667781|17.267924|9.347345|12.326212|7.458271|36.858105|
|17.749000|8.300925|6.298369|11.905071|7.099766|6.951134|7.679299|8.522470|4.471495|4.936366|5.325412|6.419287|0.500000|
|17.551877|8.801993|7.722562|12.391793|5.689721|4.708757|4.703772|6.129987|3.581047|4.198649|4.322097|5.377770|0.302965|0.500000|
|8.502173|17.560267|8.389042|8.438053|4.771981|4.334043|4.764098|7.884676|4.557903|5.407615|4.488885|8.793840|0.179896|0.215579|0.500000|
|7.597393|8.634746|17.568156|12.299735|5.690376|4.199934|3.826632|5.461860|3.630133|4.820387|4.717844|5.532350|0.147966|0.215152|0.209241|0.500000|
|6.331061|8.363656|17.624720|11.898363|7.187616|5.121162|4.378709|6.490576|4.732700|7.491242|6.966718|7.123414|0.135708|0.149400|0.178201|0.300181|0.500000|
|5.795512|4.870862|5.936164|12.428976|17.682380|8.865229|5.313256|5.939151|4.214305|5.391379|8.828640|4.699352|0.153154|0.132111|0.106479|0.134997|0.160855|0.500000|
|4.899941|4.308371|4.234805|7.510084|8.750345|17.680681|8.689608|7.628693|5.353352|5.555688|8.578401|4.836079|0.152436|0.109125|0.097156|0.097217|0.114268|0.227731|0.500000|
|7.011847|5.877786|4.536295|7.537171|6.055083|8.647373|17.659056|12.380269|5.722952|5.282371|5.606398|6.434066|0.282688|0.147881|0.135316|0.105307|0.110862|0.134354|0.192915|0.500000|
|4.652521|4.484093|3.770827|5.894988|5.331656|8.972305|17.561132|12.677900|7.365210|5.631286|6.010869|5.683819|0.153479|0.103937|0.105832|0.087567|0.099859|0.124434|0.227559|0.307371|0.500000|
|3.798582|4.739507|3.979156|5.037106|4.120816|4.878132|5.765782|12.226942|17.577794|8.622858|5.536499|7.662100|0.104680|0.088509|0.119256|0.091870|0.116607|0.095752|0.114129|0.127408|0.153837|0.500000|
|3.848735|4.296332|3.819906|5.333295|4.873313|6.742024|7.572633|11.894457|17.583715|8.422172|7.158819|6.309244|0.110916|0.087882|0.102456|0.087302|0.110911|0.114564|0.163309|0.148792|0.228858|0.299037|0.500000|
|4.452308|5.854787|6.099035|6.911430|5.738965|5.481278|4.969102|8.357347|8.364345|17.564307|8.730849|8.391034|0.111148|0.102454|0.134731|0.130558|0.218750|0.130276|0.122829|0.113106|0.119593|0.205795|0.179775|0.500000|
|4.322424|4.508568|5.021744|7.497115|8.595811|8.514767|5.558620|7.022359|6.278621|8.659100|17.668062|5.416410|0.115328|0.098360|0.100956|0.110785|0.159681|0.219492|0.209351|0.122512|0.139226|0.135229|0.180219|0.213078|0.500000|
|5.477636|9.027774|6.090071|6.687843|4.723011|4.858974|5.666825|12.564260|8.115133|8.935101|5.507715|17.569863|0.137309|0.125422|0.236997|0.135753|0.167034|0.104161|0.106865|0.139116|0.129317|0.230866|0.154351|0.213136|0.122846|0.500000|
495.332892
-2714.500433
1014.615046
-70.366224
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779.353457
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2.000469
409B7FFFFFFFFFF8
4197542D7FFFFFF7
4130F766E8BA2E85
414296DC00000000
4040000000000000
41DC6B3B5E000001