Version2.5
2023-01-07T15:27:38Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
30-Dec-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1(N)C2CN3C(C3C1N)C2N
RHF
6-31G(d)
(6D,7F)
CC1(N)C2CN3C(C3C1N)C2N
C1[X(C8H16N4)]
78
C1
212
CC1(N)C2CN3C(C3C1N)C2N
NC1C2N3C2C(C(C1C3)(C)N)N
CC1(N)C(N)C2C3C(N)C1CN23
InChIKey=IUBKKLMGAPDMDT-UHFFFAOYSA-N
InChI=1S/C8H16N4/c1-8(11)3-2-12-5(4(3)9)6(12)7(8)10/h3-7H,2,9-11H2,1H3
InChI=1/C8H16N4/c1-8(11)3-2-12-5(4(3)9)6(12)7(8)10/h3-7H,2,9-11H2,1H3
CC1(N)C2CN3C(C3C1N)C2N
C01[X(C8H16N4)]
78
C1
212
CC1(N)C2CN3C(C3C1N)C2N
N[C@@H]1[C@H]2[N@@]3[C@H]2[C@H]([C@]([C@H]1C3)(C)N)N
C[C@]1(N)[C@H](N)[C@H]2[C@H]3[C@@H](N)[C@@H]1C[N@@]23
InChIKey=IUBKKLMGAPDMDT-PGIQNYTKSA-N
InChI=1S/C8H16N4/c1-8(11)3-2-12-5(4(3)9)6(12)7(8)10/h3-7H,2,9-11H2,1H3/t3-,4-,5+,6+,7+,8+,12+/m0/s1
InChI=1/C8H16N4/c1-8(11)3-2-12-5(4(3)9)6(12)7(8)10/h3-7H,2,9-11H2,1H3/t3-,4-,5+,6+,7+,8+,12+/m0/s1
5.295278987837D+02
-2.868808511748D+03
815.2658885960
-529.9788477
1-A
1700.2307
46
166
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|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|A|A|
0.20112 0.22696 0.24230 0.26678 0.27604 0.27814 0.28955 0.29965 0.30592 0.32418 0.33251 0.33816 0.34549 0.35408 0.36159 0.36879 0.37454 0.38660 0.39653 0.40320 0.41823 0.42956 0.45013 0.46002 0.48945 0.49989 0.51460 0.55361 0.56211 0.57576 0.73098 0.74436 0.76955 0.78158 0.78831 0.80317 0.83542 0.83957 0.86134 0.86664 0.88852 0.90046 0.90836 0.92121 0.92983 0.94706 0.97422 0.98349 1.00720 1.01940 1.03505 1.04549 1.06823 1.07546 1.08460 1.10053 1.11207 1.12909 1.13548 1.14992 1.16281 1.17188 1.18040 1.18962 1.19472 1.20294 1.22043 1.22474 1.23441 1.24852 1.25712 1.26039 1.26703 1.27417 1.29928 1.30240 1.32954 1.35714 1.35941 1.38366 1.40270 1.44331 1.46125 1.51815 1.55633 1.59192 1.65383 1.66362 1.72189 1.75749 1.76955 1.79374 1.83587 1.87888 1.89718 1.92964 1.95997 2.02604 2.04659 2.05965 2.09703 2.10767 2.13992 2.16216 2.17525 2.18978 2.21153 2.22778 2.23926 2.25999 2.27916 2.28153 2.33019 2.36598 2.38853 2.39547 2.41549 2.43955 2.45249 2.46229 2.48340 2.50709 2.52940 2.54894 2.58068 2.60647 2.61739 2.66981 2.69943 2.71332 2.71780 2.74534 2.79160 2.80914 2.81534 2.84708 2.85858 2.88490 2.89063 2.90561 2.97302 2.98512 3.00459 3.04428 3.07563 3.11116 3.15129 3.16109 3.17447 3.21185 3.24996 3.28445 3.32067 3.33898 4.24495 4.28971 4.34051 4.58295 4.67778 4.75843 4.84068 4.95478 5.01009 5.05808 5.14015 5.34987
14.82165
-2.6014 2.8334 -0.2358
3.8537
|XX|YY|ZZ|XY|XZ|YZ|
-74.8168 -73.2511 -71.6995 -0.4315 8.2196 5.9162
|XX|YY|ZZ|XY|XZ|YZ|
-1.5610 0.0047 1.5563 -0.4315 8.2196 5.9162
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-26.5963 37.5845 -2.1385 -5.6694 1.8040 -2.5385 -8.2871 -4.7254 -11.1041 4.6393
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1032.8002 -745.5036 -435.7870 -4.9041 77.8365 40.3944 28.5337 17.8180 -1.6183 -277.8868 -240.2937 -190.6901 18.7880 15.7043 2.2237
0
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168.13750
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|
71.5222 208.7176 257.8399 264.6585 279.2159 314.7454 325.7610 349.2666 359.0501 384.8016 401.0477 430.3488 475.5632 523.2665 534.9443 580.9571 608.3457 694.2107 736.7433 777.7378 852.7036 857.9876 937.8760 961.3453 983.8749 997.7513 1017.8417 1028.8115 1041.1145 1061.1815 1081.5124 1115.2972 1159.2481 1178.2403 1197.0291 1206.4409 1229.7002 1235.7024 1244.7879 1256.9829 1307.7831 1343.2706 1352.0420 1354.4764 1388.0767 1394.2812 1430.0934 1470.2983 1480.0554 1496.5164 1506.0343 1525.3645 1556.6811 1567.8614 1597.0334 1609.0373 1640.6883 1649.2536 1666.3074 1831.4408 1845.0379 1864.6276 3166.0356 3192.2050 3196.4117 3216.4386 3241.4407 3244.3985 3299.7721 3313.2216 3336.3203 3355.9593 3702.1585 3736.0972 3736.2649 3783.1224 3817.5453 3833.8756
3.6421 2.9185 2.3605 1.2706 2.1669 1.3221 1.1248 2.6253 1.7130 2.6484 2.6179 1.8984 2.4031 3.5979 3.5351 3.7675 4.3619 4.4769 3.5575 3.5344 2.4011 3.0400 3.2294 1.8129 2.2514 1.9061 2.0340 1.5742 1.6832 1.8760 1.9992 1.8292 2.0800 2.7920 1.4654 1.5126 1.5392 1.3609 3.0063 1.8030 2.1421 1.2857 1.2470 1.4930 1.6747 2.0120 1.8081 1.5623 1.4897 1.3048 1.6065 1.5213 1.7510 1.3470 1.5237 2.2674 1.0666 1.0611 1.0975 1.0931 1.0932 1.0923 1.0851 1.0843 1.0462 1.0847 1.0933 1.0813 1.0898 1.0981 1.0941 1.0934 1.0509 1.0511 1.0531 1.0930 1.0940 1.0905
0.0110 0.0749 0.0925 0.0524 0.0995 0.0772 0.0703 0.1887 0.1301 0.2311 0.2481 0.2071 0.3202 0.5804 0.5960 0.7492 0.9511 1.2712 1.1377 1.2596 1.0286 1.3185 1.6736 0.9872 1.2840 1.1180 1.2415 0.9817 1.0750 1.2447 1.3777 1.3405 1.6469 2.2836 1.2371 1.2971 1.3714 1.2243 2.7446 1.6784 2.1586 1.3668 1.3431 1.6138 1.9012 2.3045 2.1787 1.9899 1.9226 1.7218 2.1468 2.0854 2.4999 1.9509 2.2897 3.4587 1.6916 1.7006 1.7955 2.1602 2.1926 2.2375 6.4082 6.5102 6.2979 6.6117 6.7682 6.7059 6.9917 7.1019 7.1755 7.2553 8.4867 8.6440 8.6619 9.2169 9.3936 9.4435
1.4299 1.0108 8.4321 30.4268 4.7799 1.3371 8.6880 10.2301 39.1447 6.0519 9.3813 51.8662 6.0950 3.3048 2.8106 2.1188 0.1464 10.3744 15.3324 6.7638 18.7876 7.5882 6.9248 12.8769 7.7549 120.5931 4.4949 288.7333 2.3405 73.5045 19.8960 36.6442 9.2290 15.1517 7.3584 5.6985 11.1693 8.3326 10.6825 5.2540 15.0766 4.7506 1.2376 2.4524 14.0849 24.5828 18.4198 2.3909 5.2552 17.9817 2.2113 3.2322 1.8614 5.8858 17.4904 5.9763 0.4479 7.0282 3.1952 54.0223 56.7083 21.9164 60.6265 31.8041 48.2185 34.6240 13.6265 133.8125 42.4446 20.8419 25.2512 37.0021 0.1598 0.5691 9.9370 0.0745 0.5838 24.8812
0.1274 0.4197 0.4006 1.3274 0.8219 0.3470 0.3489 1.4720 1.4445 1.0941 2.5912 1.7094 0.2229 2.0191 0.6602 5.3531 5.7843 3.1982 14.8268 1.9583 5.8016 2.4847 5.9791 8.3238 2.0760 5.1197 2.9641 3.0023 5.7688 8.3289 5.6173 5.1724 5.4937 10.0957 2.3012 6.3588 1.2879 2.4703 6.5405 4.1190 3.5008 3.4503 4.2525 1.1502 5.7649 6.6637 4.5355 3.5481 1.3409 4.4876 1.8473 3.9807 2.0612 1.3291 3.1578 5.4283 9.3612 10.4272 11.2797 10.0930 4.7309 2.8412 65.0766 80.5889 57.3762 58.7554 114.9433 121.1040 112.3475 30.2421 62.9664 150.4742 89.8049 131.0363 75.5949 62.8415 71.6989 36.1816
0.7499 0.6902 0.6629 0.7496 0.6454 0.6357 0.6424 0.4799 0.7117 0.3889 0.6875 0.7468 0.7500 0.5616 0.7474 0.2274 0.2547 0.7484 0.0146 0.5736 0.6157 0.6015 0.0906 0.7407 0.7138 0.1900 0.6798 0.7224 0.5630 0.1862 0.7367 0.6603 0.7052 0.6664 0.7387 0.7409 0.7241 0.7447 0.5438 0.7442 0.7331 0.6578 0.7400 0.5532 0.4553 0.7264 0.6630 0.6559 0.3574 0.6659 0.5355 0.6669 0.5592 0.6358 0.5803 0.4041 0.7164 0.7431 0.7070 0.7290 0.4875 0.7444 0.3514 0.3728 0.0371 0.3145 0.5214 0.1390 0.3257 0.6295 0.4971 0.2461 0.1233 0.1182 0.1967 0.7451 0.7498 0.7496
0.8571 0.8167 0.7972 0.8569 0.7845 0.7773 0.7823 0.6485 0.8315 0.5600 0.8148 0.8551 0.8571 0.7192 0.8554 0.3706 0.4060 0.8561 0.0289 0.7290 0.7622 0.7512 0.1661 0.8510 0.8330 0.3193 0.8094 0.8388 0.7204 0.3140 0.8484 0.7954 0.8271 0.7998 0.8497 0.8511 0.8400 0.8536 0.7045 0.8533 0.8460 0.7936 0.8506 0.7123 0.6257 0.8415 0.7973 0.7922 0.5266 0.7994 0.6975 0.8002 0.7173 0.7774 0.7344 0.5756 0.8348 0.8526 0.8284 0.8433 0.6555 0.8535 0.5201 0.5431 0.0715 0.4785 0.6854 0.2441 0.4913 0.7727 0.6641 0.3950 0.2196 0.2115 0.3287 0.8539 0.8570 0.8569
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 7 6 6 7 6 6 6 7 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 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
1377.58335 1684.54852 2172.32956
0.99999 -0.00380 0.00351 0.00372 0.99968 0.02498 -0.00360 -0.02497 0.99968
1
0.06287 0.05142 0.03987
1.31008 1.07135 0.83079
102.90 300.30 370.97 380.78 401.73 452.85 468.70 502.52 516.59 553.64 577.02 619.18 684.23 752.86 769.67 835.87 875.27 998.81 1060.01 1118.99 1226.85 1234.45 1349.39 1383.16 1415.58 1435.54 1464.45 1480.23 1497.93 1526.80 1556.06 1604.66 1667.90 1695.22 1722.26 1735.80 1769.26 1777.90 1790.97 1808.52 1881.61 1932.67 1945.29 1948.79 1997.13 2006.06 2057.59 2115.43 2129.47 2153.15 2166.85 2194.66 2239.72 2255.80 2297.77 2315.05 2360.58 2372.91 2397.44 2635.03 2654.60 2682.78 4555.22 4592.87 4598.92 4627.74 4663.71 4667.97 4747.64 4766.99 4800.22 4828.48 5326.58 5375.41 5375.65 5443.07 5492.60 5516.09
0.271721
0.281683
0.282627
0.237280
-529.707127
-529.697165
-529.696220
-529.741568
1.520979D-04
MUNgauss
RevisionA2.1
retrievium
07-Jan-2023
GDB_13 Smiles: CC1(N)C2CN3C(C3C1N)C2N
RHF
6-31G(d)
(6D,10F)
C1
168.137497
|X|Y|Z|
27.863893 24.367193 18.167234
23.105323
8
|36.858105|
|12.381972|36.858105|
|7.770974|12.954965|53.358707|
|7.553680|12.307950|10.487999|36.858105|
|6.110418|7.586276|6.829664|12.344569|36.858105|
|4.748584|6.258587|6.206595|7.938424|12.976781|53.358707|
|4.358148|6.319879|7.060890|8.084851|8.166109|17.831742|36.858105|
|5.070988|7.440401|7.532273|7.254786|7.882391|17.861456|12.924502|36.858105|
|7.353043|12.160642|10.610878|7.564253|6.814150|10.057039|7.181761|12.530215|36.858105|
|6.961118|7.574224|7.245216|5.463467|5.807382|8.250324|5.079394|7.953850|13.033002|53.358707|
|4.836004|7.300391|8.669984|12.270110|8.102761|10.742520|12.595522|7.443580|6.224467|6.009598|36.858105|
|4.115607|5.918143|8.972240|7.225189|5.078417|7.004538|7.707147|5.560738|5.142249|5.056679|13.176951|53.358707|
|17.523470|8.754834|9.640199|5.478594|4.675036|5.430904|3.749726|4.474619|6.671170|9.405723|3.997659|4.909850|0.500000|
|17.649811|8.638918|7.590593|6.778395|6.696942|6.792624|4.210044|4.977941|6.612538|9.978727|4.433037|4.947932|0.302854|0.500000|
|17.525319|8.847177|9.668982|6.948040|5.348756|5.551763|3.870925|4.166224|5.414673|6.792650|4.566131|5.457283|0.302507|0.300779|0.500000|
|7.331901|9.338203|25.829920|5.690473|4.202162|5.340300|4.289796|4.827466|7.083347|7.258074|4.832037|6.839722|0.219785|0.146717|0.181480|0.500000|
|7.160358|9.319151|25.826511|7.174792|4.617975|5.457635|4.488633|4.492029|5.712694|5.900569|5.879825|8.545932|0.176554|0.144366|0.214642|0.329640|0.500000|
|7.156457|8.766416|9.205154|17.527991|8.653588|7.744670|5.730825|5.132427|5.490335|5.995241|8.649652|8.510900|0.143822|0.177105|0.217280|0.143476|0.203795|0.500000|
|4.818053|5.518464|5.603958|8.748501|17.568506|12.498987|6.681238|5.753630|4.930617|5.984611|7.059427|6.296388|0.106289|0.146319|0.126347|0.097257|0.110320|0.215428|0.500000|
|6.867829|7.112441|6.293358|8.575909|17.641625|12.366639|5.918811|6.686428|6.607259|9.022771|5.701895|5.546825|0.144596|0.244811|0.158941|0.112982|0.118290|0.194293|0.302115|0.500000|
|3.501364|4.699303|5.689195|5.650494|5.848399|11.930890|17.711013|8.590652|5.358198|5.626498|8.541348|9.141461|0.086480|0.094741|0.088449|0.099715|0.103274|0.124096|0.148149|0.127389|0.500000|
|4.120443|5.417996|6.038266|5.143043|5.712625|12.257861|8.739736|17.655364|8.746468|9.706711|5.440628|6.139996|0.106351|0.114393|0.095823|0.113686|0.102375|0.110490|0.127243|0.145315|0.212197|0.500000|
|5.907464|8.840546|11.016242|5.835251|5.018710|7.556941|6.084914|9.017443|17.489027|12.233611|5.422810|6.913397|0.164424|0.141867|0.129620|0.225283|0.157797|0.127058|0.109486|0.133424|0.137020|0.214158|0.500000|
|6.928918|6.672343|7.074407|4.642407|4.630629|6.305877|4.137413|5.823168|9.284801|25.896287|3.794601|4.567777|0.222933|0.192593|0.138797|0.156187|0.118693|0.109689|0.102383|0.145480|0.096695|0.150958|0.225245|0.500000|
|5.104819|5.641320|5.922412|4.551548|5.066782|7.954272|4.860753|7.738825|9.342430|25.887225|3.981341|4.625965|0.141830|0.150716|0.110052|0.121123|0.100704|0.103524|0.111214|0.155854|0.114905|0.228494|0.211504|0.328945|0.500000|
|4.098494|5.440387|6.570270|8.943303|7.402744|9.347337|9.086013|5.671012|4.725151|5.019661|17.513202|12.726631|0.094861|0.108483|0.111650|0.107365|0.131698|0.218234|0.215477|0.145578|0.210051|0.124765|0.115712|0.089277|0.094417|0.500000|
|4.443137|6.656103|11.823302|6.800559|4.712059|6.526218|6.798317|5.689117|5.788377|5.465877|9.419381|25.933812|0.111092|0.105180|0.118126|0.177912|0.212707|0.161122|0.114563|0.109742|0.161402|0.129085|0.170426|0.102667|0.100696|0.183876|0.500000|
|3.889602|5.198629|8.131371|6.420464|4.520378|5.849850|5.722523|4.418183|4.276927|4.438274|9.403122|25.880561|0.094690|0.095163|0.110364|0.128891|0.176066|0.175439|0.119455|0.103222|0.142947|0.102299|0.116701|0.083527|0.082505|0.233658|0.328719|0.500000|
529.528153
-2868.809220
1067.989620
-73.953351
-1345.244798
815.265947
-529.978851
2.000851
405AFFFFFFFFFFFC
419A5BA66FFFFFF7
413256047A6F4DE3
40D6A54000000000
BFF0000000000000
4136C496FFFFFFFF