Version2.6
2023-02-08T01:16:34Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
07-Jan-2023
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1(C)NCC2C1C1=CNC=C21
RHF
6-31G(d)
(6D,7F)
CC1(C)NCC2C1C1=CNC=C21
C1[X(C10H14N2)]
72
C1
208
CC1(C)NCC2C1C1=CNC=C21
CC1(C)NCC2C1c1c2c[nH]c1
CC1(C)NCC2C1c3c[nH]cc23
InChIKey=HJYIGZNJXCOTTM-UHFFFAOYSA-N
InChI=1S/C10H14N2/c1-10(2)9-7-4-11-3-6(7)8(9)5-12-10/h3-4,8-9,11-12H,5H2,1-2H3
InChI=1/C10H14N2/c1-10(2)9-7-4-11-3-6(7)8(9)5-12-10/h3-4,8-9,11-12H,5H2,1-2H3
CC1(C)NCC2C1C1=CNC=C21
C01[X(C10H14N2)]
72
C1
208
CC1(C)NCC2C1C1=CNC=C21
CC1(C)NC[C@@H]2[C@H]1[C@H]1CNC[C@@H]21
CC1(C)NC[C@H]2[C@@H]3CNC[C@@H]3[C@@H]12
InChIKey=WUXZUBFCUUGICS-RYPBNFRJSA-N
InChI=1S/C10H18N2/c1-10(2)9-7-4-11-3-6(7)8(9)5-12-10/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1
InChI=1/C10H18N2/c1-10(2)9-7-4-11-3-6(7)8(9)5-12-10/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1
4.952827479586D+02
-2.605930411696D+03
724.6984662659
-495.6341861
1-A
1943.2959
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|
-15.59847 -15.52868 -11.24953 -11.24548 -11.24543 -11.23324 -11.22654 -11.22554 -11.20730 -11.19309 -11.19261 -11.19145 -1.28469 -1.22221 -1.11315 -1.03796 -0.97201 -0.96522 -0.92784 -0.89932 -0.81497 -0.78013 -0.74042 -0.71838 -0.69162 -0.65639 -0.62262 -0.60861 -0.59450 -0.57776 -0.56358 -0.55515 -0.55436 -0.53349 -0.51967 -0.48790 -0.47849 -0.46161 -0.45760 -0.44742 -0.40897 -0.37213 -0.31330 -0.29001
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.18905 0.22660 0.23507 0.25248 0.26958 0.28891 0.29320 0.29541 0.30251 0.30997 0.31897 0.32874 0.33524 0.34241 0.35329 0.36080 0.37484 0.38897 0.40582 0.41741 0.42808 0.43814 0.47517 0.48232 0.50289 0.51960 0.55248 0.59244 0.61863 0.68197 0.69346 0.72353 0.74672 0.75701 0.77629 0.80253 0.81792 0.83341 0.84341 0.85730 0.86495 0.87267 0.90394 0.90642 0.91968 0.92757 0.93998 0.96319 0.97849 0.98971 1.01044 1.03085 1.04923 1.05295 1.06840 1.07367 1.09580 1.10789 1.11801 1.13863 1.14695 1.16510 1.16983 1.17802 1.18201 1.18849 1.19948 1.21412 1.22107 1.22868 1.24145 1.25450 1.25922 1.28407 1.28712 1.30807 1.31941 1.34806 1.37114 1.38936 1.44373 1.50822 1.51944 1.55569 1.58703 1.61975 1.64784 1.66228 1.69876 1.71432 1.76295 1.81127 1.81769 1.86410 1.89266 1.90770 1.94554 2.00967 2.03177 2.08090 2.08815 2.12983 2.16908 2.17759 2.20561 2.24035 2.26132 2.27220 2.28885 2.30281 2.32041 2.37245 2.40761 2.41034 2.42100 2.43053 2.45950 2.49816 2.52269 2.55582 2.56181 2.56942 2.58908 2.60165 2.60732 2.62199 2.63710 2.65640 2.67271 2.67552 2.73009 2.75976 2.77422 2.83655 2.84322 2.85637 2.91667 2.94251 2.95905 2.98132 3.01708 3.02325 3.07279 3.11623 3.12803 3.19906 3.20716 3.30022 3.34635 3.47817 3.51967 3.70095 4.37895 4.40928 4.59284 4.60270 4.67621 4.73060 4.76028 4.84630 4.98059 5.03564 5.20357 5.47617
13.03578
1.9479 -0.3879 -0.8063
2.1436
|XX|YY|ZZ|XY|XZ|YZ|
-63.2640 -67.7726 -75.6730 -2.2722 7.2672 -1.5170
|XX|YY|ZZ|XY|XZ|YZ|
5.6392 1.1306 -6.7698 -2.2722 7.2672 -1.5170
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
63.3402 0.4733 -0.7088 8.4351 -10.5785 5.1517 -1.8555 1.2754 -1.7648 4.5646
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1446.0724 -592.6817 -299.2869 -48.6820 82.4534 -32.9059 1.2995 9.8134 -2.3433 -352.6669 -353.0749 -159.7513 -19.8592 10.7661 -0.0013
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
71.5888 111.7248 205.9264 233.8750 272.4530 291.0885 319.8245 362.1071 403.6605 441.1106 464.0804 477.8607 536.5106 622.5344 651.5155 688.9840 756.6986 807.0273 846.7284 867.9683 881.4316 901.4570 909.3083 912.8010 966.9441 1023.8679 1032.5381 1054.6284 1087.7222 1112.3321 1118.7624 1156.6146 1168.7182 1183.9029 1223.3003 1242.1804 1301.1813 1331.9230 1336.4259 1361.7902 1373.8792 1388.4848 1395.3226 1442.3912 1462.0354 1492.4839 1553.6041 1559.6011 1571.7124 1590.2789 1620.5644 1631.9289 1638.3566 1647.4122 1655.6973 1662.3484 1697.7768 1771.0300 3194.5332 3212.9087 3231.3961 3236.2499 3246.6488 3255.5216 3269.9367 3275.3505 3278.8730 3294.9793 3440.0262 3442.2387 3738.1323 3917.2638
3.4430 4.3869 2.5445 2.6194 1.0798 2.3548 1.1746 2.6714 2.9706 2.2291 2.4904 1.7244 3.0642 3.4114 2.3596 3.2857 4.5043 4.0468 1.4561 1.9606 3.9738 1.4837 1.9478 2.1468 2.5239 2.8163 1.4683 2.0603 1.6436 1.5249 2.6140 2.9002 2.1803 2.9477 1.8767 1.7250 1.5948 1.4557 2.0215 1.9906 1.4546 2.4163 1.8348 1.6648 1.6383 1.4431 1.5005 2.5905 1.2506 1.9762 1.1355 1.0613 1.1177 1.0753 1.0605 1.0887 5.0592 5.3813 1.0392 1.0392 1.0817 1.0683 1.0867 1.0990 1.1031 1.1072 1.1029 1.1019 1.0972 1.0992 1.0753 1.0813
0.0104 0.0323 0.0636 0.0844 0.0472 0.1176 0.0708 0.2064 0.2852 0.2556 0.3160 0.2320 0.5197 0.7790 0.5901 0.9190 1.5196 1.5529 0.6151 0.8703 1.8190 0.7104 0.9489 1.0539 1.3903 1.7395 0.9223 1.3502 1.1457 1.1117 1.9276 2.2859 1.7546 2.4342 1.6547 1.5682 1.5909 1.5215 2.1272 2.1750 1.6176 2.7446 2.1047 2.0407 2.0632 1.8939 2.1338 3.7125 1.8202 2.9446 1.7571 1.6653 1.7676 1.7194 1.7128 1.7725 8.5920 9.9446 6.2483 6.3202 6.6551 6.5925 6.7487 6.8624 6.9495 6.9982 6.9859 7.0484 7.6501 7.6736 8.8529 9.7760
0.2373 2.3350 2.6195 2.0273 0.0133 0.4911 0.2298 1.1875 3.4516 38.8900 12.6299 108.3565 4.5981 1.0863 0.1470 2.0355 0.8564 5.2617 5.8720 20.4168 24.0138 32.9346 56.1242 32.5252 1.0581 4.5088 4.4749 8.8425 11.0123 15.0094 34.7619 6.5283 11.9219 12.2900 9.1005 2.4163 11.0653 1.4442 5.4107 20.4259 14.0206 24.4548 12.4562 2.2721 2.4450 5.5650 7.3595 2.6813 7.1299 15.7889 10.1985 1.8788 2.1115 4.9990 4.1030 0.5769 35.7565 3.1472 31.9292 21.2994 9.4770 76.8749 31.7435 50.3695 1.4498 79.4841 66.6664 44.6244 7.9102 9.0379 0.1627 95.5586
2.2257 3.6317 1.5313 1.5554 0.1653 1.1424 0.1667 1.1304 1.2332 0.7049 2.0183 3.6206 3.9329 4.5999 1.8903 10.1233 3.8585 10.7248 0.9597 1.0412 5.6676 1.4153 0.7959 4.8253 5.1109 5.9648 4.4982 7.2404 4.5984 4.4103 15.0757 1.3202 3.1072 2.0480 2.0482 5.1629 3.2826 5.8055 1.7090 3.6316 1.9242 14.4158 14.4300 21.4630 4.1163 0.3457 2.5456 11.6804 1.0016 1.7345 3.1448 21.8107 6.8042 20.0665 2.9337 10.5726 22.1323 5.7216 60.8788 88.9658 54.0883 55.5759 193.7549 77.5358 11.2707 59.3611 144.3353 54.5751 62.5333 135.7745 78.6441 140.5509
0.7429 0.6812 0.6537 0.7254 0.7431 0.6218 0.7242 0.3268 0.3456 0.7316 0.2926 0.5866 0.3723 0.5812 0.4009 0.1970 0.2809 0.0691 0.2002 0.7213 0.2100 0.7495 0.6103 0.5419 0.6816 0.1550 0.7446 0.6748 0.7349 0.0972 0.2801 0.6483 0.6962 0.1971 0.7390 0.7500 0.2591 0.6753 0.6259 0.7247 0.7099 0.4916 0.7035 0.7358 0.7396 0.7482 0.4001 0.3122 0.7337 0.7499 0.7401 0.7482 0.7202 0.7377 0.7467 0.7385 0.2084 0.7412 0.0225 0.0323 0.4597 0.3544 0.0995 0.7032 0.3522 0.3574 0.7276 0.7490 0.6909 0.1768 0.2911 0.2986
0.8525 0.8104 0.7906 0.8408 0.8526 0.7668 0.8400 0.4926 0.5137 0.8450 0.4527 0.7395 0.5426 0.7351 0.5724 0.3292 0.4386 0.1293 0.3336 0.8381 0.3472 0.8568 0.7580 0.7029 0.8106 0.2685 0.8536 0.8058 0.8472 0.1772 0.4376 0.7866 0.8209 0.3294 0.8499 0.8571 0.4116 0.8062 0.7699 0.8404 0.8304 0.6592 0.8259 0.8478 0.8503 0.8560 0.5716 0.4758 0.8464 0.8571 0.8506 0.8559 0.8373 0.8490 0.8550 0.8496 0.3449 0.8514 0.0441 0.0626 0.6299 0.5233 0.1809 0.8257 0.5210 0.5266 0.8423 0.8565 0.8172 0.3004 0.4510 0.4599
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 6 6 7 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 12.00000 12.00000 14.00307 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
933.93602 2412.67252 2843.13617
0.99987 0.01347 0.00914 -0.01338 0.99986 -0.01009 -0.00928 0.00996 0.99991
1
0.09274 0.03590 0.03046
1.93240 0.74803 0.63477
103.00 160.75 296.28 336.49 392.00 418.81 460.16 520.99 580.78 634.66 667.71 687.54 771.92 895.69 937.39 991.29 1088.72 1161.13 1218.25 1248.81 1268.18 1297.00 1308.29 1313.32 1391.22 1473.12 1485.59 1517.38 1564.99 1600.40 1609.65 1664.11 1681.52 1703.37 1760.06 1787.22 1872.11 1916.34 1922.82 1959.31 1976.71 1997.72 2007.56 2075.28 2103.54 2147.35 2235.29 2243.92 2261.34 2288.06 2331.63 2347.98 2357.23 2370.26 2382.18 2391.75 2442.72 2548.12 4596.22 4622.66 4649.26 4656.24 4671.20 4683.97 4704.71 4712.50 4717.57 4740.74 4949.43 4952.61 5378.34 5636.07
0.243605
0.253222
0.254166
0.208830
-495.390582
-495.380964
-495.380020
-495.425356
1.520577D-04
MUNgauss
RevisionA2.1
retrievium
08-Feb-2023
GDB_13 Smiles: CC1(C)NCC2C1C1=CNC=C21
RHF
6-31G(d)
(6D,10F)
C1
162.115699
|X|Y|Z|
21.456445 14.801897 35.550142
22.433937
10
|36.858105|
|12.445733|36.858105|
|7.634191|12.458409|36.858105|
|7.800221|12.916422|7.777477|53.358707|
|6.081888|8.030529|5.198731|17.763461|36.858105|
|5.522908|7.608684|5.116979|10.792166|12.363500|36.858105|
|7.386679|12.205078|7.451260|10.782949|7.762112|12.068437|36.858105|
|6.401036|7.052912|4.972738|7.297360|5.978763|8.952269|12.475626|36.858105|
|5.145793|4.960727|3.910462|5.403949|4.323097|5.603577|6.737672|14.067395|36.858105|
|4.134101|4.013592|3.194687|4.799362|4.093402|5.201525|5.194983|8.765216|13.838808|53.358707|
|4.109890|4.220283|3.250279|5.390529|5.043428|6.747168|5.595227|8.495620|8.370480|18.830300|36.858105|
|5.155949|5.805981|4.135157|7.276219|7.210499|12.509000|8.931440|13.583705|8.500618|11.935222|14.070789|36.858105|
|17.547575|8.775879|6.880650|7.635735|4.727535|4.743278|6.682827|6.451355|5.668050|5.813907|3.969159|4.769526|0.500000|
|17.592778|8.744917|5.514626|9.633322|6.583755|5.792630|6.726259|6.750762|5.563831|6.395362|4.762091|5.851256|0.302499|0.500000|
|17.568495|8.855696|7.065315|9.625235|5.224144|4.448548|5.429082|4.699494|3.998083|4.596486|3.385006|4.065206|0.299991|0.301546|0.500000|
|6.953315|8.803446|17.555840|9.641094|4.650594|4.236163|5.442822|4.031762|3.322926|3.814622|2.856124|3.507946|0.169141|0.141983|0.212559|0.500000|
|5.513530|8.765977|17.520177|9.512285|4.972705|5.080331|6.897065|4.528757|3.562298|4.064305|3.096392|3.938054|0.140570|0.122725|0.142734|0.300792|0.500000|
|6.957987|8.790037|17.553322|7.627155|4.252518|4.444371|6.672320|4.932738|4.075146|4.385341|3.147483|3.886575|0.206203|0.140995|0.174581|0.300934|0.301626|0.500000|
|5.825211|9.361041|7.767478|25.868504|9.437963|6.888830|6.815129|4.582400|3.483753|4.249035|3.493505|4.595540|0.128054|0.144580|0.153912|0.199072|0.226419|0.151128|0.500000|
|4.600955|5.779395|4.334761|12.390017|17.575383|8.633378|5.665177|4.597452|3.550307|4.736335|4.302561|5.614991|0.104190|0.135531|0.117044|0.111827|0.121011|0.099713|0.234825|0.500000|
|6.301185|6.777503|4.481580|12.416871|17.584972|8.770192|6.364974|5.786026|4.433170|5.911939|5.379192|7.104387|0.134497|0.217060|0.151116|0.115342|0.114270|0.106363|0.183344|0.303160|0.500000|
|4.300003|5.809323|4.503212|8.567787|8.671137|17.564339|8.405912|6.534170|4.612689|6.030924|5.673776|8.573081|0.106397|0.121485|0.101439|0.105070|0.133098|0.109740|0.173392|0.220035|0.176190|0.500000|
|5.626128|8.660501|7.445456|8.451945|5.817767|8.446197|17.567137|8.646447|5.712290|6.086019|4.664083|6.619504|0.151859|0.138326|0.124945|0.146154|0.218279|0.196423|0.168463|0.131710|0.133012|0.212191|0.500000|
|4.715022|4.364174|3.677856|4.706551|3.586144|4.371176|5.414427|8.522256|17.798413|12.178685|5.815804|5.770549|0.154774|0.135710|0.104974|0.088022|0.092347|0.111047|0.085707|0.083802|0.101909|0.104150|0.136557|0.500000|
|3.526473|3.354998|2.770642|4.082404|3.412066|4.108244|4.104182|6.087318|9.061743|26.109243|9.059510|6.088751|0.102443|0.110327|0.082642|0.068793|0.072215|0.078303|0.074760|0.082931|0.101244|0.100944|0.101722|0.213402|0.500000|
|3.436245|3.508911|2.794203|4.689570|4.405959|5.419643|4.366564|5.768481|5.815658|12.174411|17.799475|8.522868|0.091528|0.110000|0.081626|0.069692|0.074871|0.074794|0.086053|0.110635|0.132233|0.136158|0.105215|0.125658|0.213293|0.500000|
495.282765
-2605.930559
960.614898
-70.299809
-1220.332706
724.698518
-495.634187
2.000710
4063FFFFFFFFFFFD
41974C2F9FFFFFFE
4130F196FFFFFFFF
40E7335FFFFFFFFF
BBC79CA100000000
418BFE7C28000000