Version2.5
2023-01-04T10:22:17Z
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=NC2C(N1)C21CCNC1=N
RHF
6-31G(d)
(6D,7F)
CC1=NC2C(N1)C21CCNC1=N
C1[X(C8H12N4)]
66
C1
204
CC1=NC2C(N1)C21CCNC1=N
CC1=NC2C(N1)C12CCNC1=N
CC1=NC2C(N1)C23CCNC3=N
InChIKey=GOMJYYNQFOIASN-UHFFFAOYSA-N
InChI=1S/C8H12N4/c1-4-11-5-6(12-4)8(5)2-3-10-7(8)9/h5-6H,2-3H2,1H3,(H2,9,10)(H,11,12)
InChI=1/C8H12N4/c1-4-11-5-6(12-4)8(5)2-3-10-7(8)9/h5-6H,2-3H2,1H3,(H2,9,10)(H,11,12)/f/h9-11H
CC1=NC2C(N1)C21CCNC1=N
C01[X(C8H12N4)]
66
C1
204
CC1=NC2C(N1)C21CCNC1=N
C[C@@H]1N[C@@H]2[C@H](N1)[C@@]12CCN[C@H]1N
C[C@@H]1N[C@@H]2[C@H](N1)[C@]23CCN[C@H]3N
InChIKey=LHDBEVMKUKAYEE-CBQIKETKSA-N
InChI=1S/C8H16N4/c1-4-11-5-6(12-4)8(5)2-3-10-7(8)9/h4-7,10-12H,2-3,9H2,1H3/t4-,5-,6+,7-,8+/m1/s1
InChI=1/C8H16N4/c1-4-11-5-6(12-4)8(5)2-3-10-7(8)9/h4-7,10-12H,2-3,9H2,1H3/t4-,5-,6+,7-,8+/m1/s1
5.271466381287D+02
-2.682169314801D+03
724.8200445068
-527.6825794
1-A
2005.3045
44
160
204
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.18600 0.20749 0.21734 0.23315 0.25749 0.27673 0.27718 0.29242 0.29699 0.30890 0.32066 0.33195 0.34078 0.34323 0.35977 0.37296 0.38602 0.40678 0.41957 0.44431 0.46542 0.48111 0.51554 0.52924 0.54292 0.57268 0.65437 0.67392 0.70810 0.73620 0.74795 0.77142 0.77234 0.79783 0.80798 0.82358 0.82655 0.83539 0.84985 0.85453 0.87376 0.88653 0.90325 0.90585 0.92743 0.96130 0.98125 0.99336 1.01247 1.03052 1.04497 1.05289 1.06052 1.06768 1.08736 1.09948 1.12034 1.12694 1.14533 1.16079 1.16386 1.17103 1.17825 1.19581 1.20783 1.20930 1.21693 1.22053 1.23732 1.25665 1.25898 1.28975 1.30633 1.34483 1.37883 1.44484 1.45349 1.47672 1.52554 1.55167 1.58262 1.62802 1.66405 1.68176 1.69865 1.72633 1.74651 1.77242 1.83868 1.84488 1.89193 1.94281 1.97177 1.99696 2.01883 2.04313 2.05850 2.06897 2.11470 2.16273 2.16869 2.18587 2.20738 2.22109 2.25424 2.28276 2.29263 2.32328 2.32830 2.34283 2.36072 2.39063 2.40984 2.44771 2.48138 2.51504 2.52969 2.55941 2.59196 2.60492 2.61279 2.63579 2.67219 2.68851 2.75323 2.78264 2.79659 2.83291 2.83909 2.88025 2.89143 2.90996 2.95309 2.97227 2.99486 3.04880 3.06312 3.08597 3.10069 3.12005 3.14843 3.19256 3.22302 3.23617 3.43881 3.45831 3.48118 3.52474 4.35795 4.41941 4.48532 4.54180 4.56951 4.65700 4.69902 4.80280 4.88230 4.98721 5.02510 5.15000
13.78463
-0.5648 4.2062 3.1974
5.3137
|XX|YY|ZZ|XY|XZ|YZ|
-59.2648 -74.1633 -73.2055 -0.9382 2.6986 1.1288
|XX|YY|ZZ|XY|XZ|YZ|
9.6130 -5.2854 -4.3277 -0.9382 2.6986 1.1288
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-31.7716 18.1052 15.0435 3.3086 16.6628 15.8777 -1.5792 3.7831 -0.2854 -0.3394
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1541.0449 -594.5384 -235.2311 29.8917 -13.9379 -28.9382 1.6858 21.2872 1.5406 -406.6597 -365.2700 -132.2040 3.9453 2.9891 9.3576
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
82.8391 109.8292 135.5583 145.7209 187.0129 255.3808 269.7947 336.8026 376.4701 427.3367 505.1521 535.7596 578.3667 595.7733 698.2386 736.7542 760.4792 775.3443 792.0822 852.8396 927.1583 946.4877 964.0672 1014.9410 1033.5724 1044.1670 1078.9210 1115.9245 1137.1878 1167.8555 1172.9714 1202.1911 1213.3764 1234.8845 1250.1757 1263.8138 1328.2949 1359.8489 1368.6608 1395.6216 1450.6652 1462.2415 1470.8888 1524.9777 1554.2704 1575.7621 1591.0971 1595.5105 1624.5694 1629.8361 1643.0328 1686.4438 1874.3160 1902.4591 3180.1931 3210.1664 3238.7723 3264.4731 3266.4413 3281.3864 3332.3479 3393.3196 3404.5186 3721.5799 3852.7755 3860.9723
3.1487 2.7863 1.6459 1.8203 2.9439 4.3031 3.2174 4.6519 2.7201 1.2049 1.4048 3.4136 2.9683 3.3638 3.7624 3.7918 3.5979 3.5097 3.1734 5.8184 1.3978 1.9538 1.5443 3.6443 2.4609 2.8927 1.9616 2.4451 2.1510 1.8097 2.7030 1.8414 1.8087 2.5433 1.4886 1.4549 1.1888 1.2936 1.8683 1.6788 1.7890 1.9597 1.6301 2.2885 1.3623 2.2442 1.7538 1.8499 1.0471 1.1897 1.1124 1.1063 8.2230 7.7930 1.0733 1.0422 1.0625 1.0932 1.0993 1.1068 1.1009 1.0921 1.0950 1.0758 1.0779 1.0788
0.0127 0.0198 0.0178 0.0228 0.0607 0.1654 0.1380 0.3109 0.2271 0.1296 0.2112 0.5773 0.5850 0.7035 1.0808 1.2127 1.2260 1.2431 1.1731 2.4934 0.7079 1.0313 0.8457 2.2118 1.5489 1.8582 1.3454 1.7939 1.6389 1.4542 2.1911 1.5680 1.5689 2.2851 1.3708 1.3691 1.2358 1.4094 2.0620 1.9266 2.2181 2.4688 2.0779 3.1357 1.9391 3.2832 2.6160 2.7745 1.6283 1.8620 1.7693 1.8537 17.0203 16.6183 6.3957 6.3279 6.5666 6.8640 6.9108 7.0217 7.2025 7.4090 7.4778 8.7787 9.4269 9.4747
2.4749 0.6482 0.0945 0.8540 3.4140 7.7850 3.9450 7.5357 4.3897 239.2156 113.3995 16.6479 34.1769 2.6086 16.8966 9.3272 4.5276 27.2619 24.5962 0.5124 121.9681 3.8146 6.3088 1.5224 6.6009 8.5393 33.1135 62.0811 13.0795 5.5309 22.5335 2.1670 0.9917 25.5277 12.2940 44.6412 5.6077 7.8952 16.9563 11.3157 0.1730 136.0668 9.4869 40.4864 28.4439 69.4236 112.0399 69.9941 8.6828 16.1497 8.3719 2.6295 185.9692 357.4706 81.7971 21.6665 20.9033 47.8544 24.4019 41.5896 7.8853 6.0715 6.4083 2.7533 20.8257 27.9483
1.3932 0.9080 0.2887 0.8560 0.7930 0.9148 2.5023 3.3251 0.5405 2.2603 1.3787 1.1395 2.6732 3.0986 7.2470 2.7996 5.6797 4.7625 7.7247 3.5044 3.1092 3.3286 3.8962 6.1249 7.2362 4.8520 3.6048 2.8297 6.6156 1.4040 0.4145 10.0550 0.8822 1.7431 3.1778 12.9421 6.4525 5.9334 3.0673 2.3038 1.6825 5.6663 2.4858 9.7660 2.5367 9.6901 3.2922 4.8423 16.9856 17.7902 9.1784 12.6422 14.6027 19.7517 94.6840 125.0371 55.8786 111.8996 82.8245 68.1737 66.3498 59.2545 86.7066 209.7236 116.9893 77.5995
0.7474 0.6451 0.7299 0.7499 0.7441 0.6335 0.6413 0.2695 0.5858 0.6494 0.7465 0.5465 0.2385 0.3435 0.2966 0.6564 0.4477 0.1686 0.4050 0.6657 0.6828 0.1038 0.2563 0.1187 0.6233 0.3067 0.3880 0.6311 0.6366 0.5891 0.7500 0.6184 0.3186 0.4827 0.6100 0.6253 0.7425 0.5776 0.5240 0.1804 0.7477 0.7049 0.3448 0.2189 0.6327 0.1906 0.4873 0.3020 0.7497 0.7361 0.7500 0.6547 0.1382 0.2260 0.2322 0.0330 0.1575 0.2729 0.6500 0.6358 0.6640 0.5253 0.1424 0.3371 0.2868 0.2882
0.8554 0.7843 0.8439 0.8571 0.8533 0.7756 0.7814 0.4246 0.7388 0.7874 0.8548 0.7068 0.3852 0.5113 0.4575 0.7926 0.6185 0.2885 0.5765 0.7993 0.8115 0.1881 0.4081 0.2123 0.7680 0.4695 0.5591 0.7739 0.7780 0.7414 0.8571 0.7642 0.4832 0.6511 0.7578 0.7694 0.8523 0.7323 0.6877 0.3057 0.8556 0.8269 0.5128 0.3592 0.7750 0.3202 0.6553 0.4639 0.8570 0.8480 0.8571 0.7913 0.2428 0.3687 0.3768 0.0638 0.2722 0.4288 0.7879 0.7774 0.7981 0.6888 0.2493 0.5042 0.4457 0.4475
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
6 6 7 6 6 7 6 6 6 7 6 7 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
858.84455 2613.02833 3028.43906
0.99998 0.00657 0.00133 -0.00657 0.99998 0.00260 -0.00131 -0.00260 1.00000
1
0.10085 0.03315 0.02860
2.10136 0.69067 0.59593
119.19 158.02 195.04 209.66 269.07 367.44 388.17 484.58 541.66 614.84 726.80 770.84 832.14 857.18 1004.61 1060.03 1094.16 1115.55 1139.63 1227.05 1333.97 1361.78 1387.08 1460.27 1487.08 1502.32 1552.33 1605.57 1636.16 1680.28 1687.64 1729.68 1745.78 1776.72 1798.72 1818.35 1911.12 1956.52 1969.20 2007.99 2087.18 2103.84 2116.28 2194.10 2236.25 2267.17 2289.23 2295.58 2337.39 2344.97 2363.96 2426.42 2696.72 2737.21 4575.59 4618.71 4659.87 4696.85 4699.68 4721.18 4794.51 4882.23 4898.34 5354.52 5543.28 5555.08
0.218637
0.228575
0.229519
0.183089
-527.463942
-527.454005
-527.453061
-527.499490
1.557236D-04
MUNgauss
RevisionA2.1
retrievium
04-Jan-2023
GDB_13 Smiles: CC1=NC2C(N1)C21CCNC1=N
RHF
6-31G(d)
(6D,10F)
C1
164.106196
|X|Y|Z|
20.719717 37.268228 13.675732
21.939381
10
|36.858105|
|12.738454|36.858105|
|7.786220|15.068929|53.358707|
|5.241819|8.763914|18.013133|36.858105|
|5.171094|8.417562|10.969972|12.764284|36.858105|
|7.644771|13.769439|11.577004|8.349301|13.336735|53.358707|
|4.512673|6.704428|10.346267|12.641136|12.543366|10.288344|36.858105|
|4.533137|5.982569|8.505374|7.095509|7.047892|8.341689|12.536652|36.858105|
|3.351432|4.095134|5.759887|4.959896|5.207460|6.006648|7.956829|12.394983|36.858105|
|3.006765|3.756033|5.550789|5.230641|5.281101|5.554401|8.269211|8.145619|13.118942|53.358707|
|3.337551|4.432060|6.771880|7.420640|7.456509|6.767524|12.767071|7.870484|8.101816|18.849053|36.858105|
|2.966889|3.856255|5.906420|6.412421|6.399366|5.899494|7.840447|5.243534|5.339313|10.875349|15.113606|53.358707|
|17.638744|9.002102|10.068246|4.801459|4.355023|7.686226|4.036950|4.095607|3.084434|3.819743|3.082578|3.767627|0.500000|
|17.534214|8.915742|8.283911|4.545772|4.687721|9.140492|4.306942|4.694164|3.498404|4.103044|3.228234|3.832766|0.300255|0.500000|
|17.559919|8.938239|8.185237|4.504193|4.677926|9.404281|3.878925|3.759055|2.929787|3.653154|2.994387|3.728886|0.299173|0.301533|0.500000|
|4.233160|6.158315|12.005895|17.764298|8.397539|8.046490|8.567077|5.430148|4.268371|6.584954|6.955341|9.486274|0.112628|0.102506|0.105278|0.500000|
|4.175309|5.952382|7.821385|8.356415|17.758364|12.026264|8.469938|5.383789|4.550441|6.658526|6.961910|9.369344|0.099833|0.106557|0.110823|0.196393|0.500000|
|6.989929|9.180029|8.335742|5.974075|8.960123|26.036092|6.194572|5.692676|4.326025|5.224363|4.416181|5.219245|0.141242|0.193421|0.184084|0.127237|0.199017|0.500000|
|5.230771|6.576759|8.152858|6.054431|6.687424|9.383338|8.696284|17.586743|8.739184|7.983623|5.779548|5.817113|0.125166|0.161135|0.118493|0.128165|0.142286|0.194092|0.500000|
|4.505611|5.674785|8.767284|6.586219|5.623017|7.013953|8.859428|17.579044|8.776351|9.082979|6.350464|6.241687|0.119547|0.128447|0.101463|0.146926|0.122641|0.130449|0.302246|0.500000|
|3.211289|3.828961|5.112768|4.319169|4.940261|5.903570|6.513237|8.744098|17.498518|12.283368|6.576556|6.474274|0.080534|0.094730|0.079640|0.103489|0.124906|0.124410|0.222597|0.174854|0.500000|
|3.043191|3.550398|5.035920|4.102204|4.098070|4.975295|5.767497|8.684721|17.593733|12.364690|5.908964|5.882854|0.079706|0.089246|0.073907|0.101265|0.100965|0.100219|0.191846|0.221974|0.301225|0.500000|
|2.610651|3.163636|4.601908|4.205237|4.329713|4.699278|5.909573|5.797100|8.957930|26.025289|9.304213|9.710338|0.068048|0.072898|0.065909|0.112128|0.117395|0.091927|0.128342|0.139234|0.212200|0.207640|0.500000|
|2.578340|3.219273|4.844885|4.824051|4.837811|4.848837|5.791599|4.439034|4.893533|10.285891|10.091110|25.799040|0.067466|0.068855|0.066647|0.144776|0.144798|0.090370|0.102518|0.110478|0.123407|0.114702|0.218400|0.500000|
527.146069
-2682.168587
975.003565
-72.483723
-1252.502676
724.820097
-527.682579
2.001018
4067FFFFFFFFFFF1
41AB828B17FFFFF9
414401D985D17458
40E6C57FFFFFFFFF
402C000000000002
4190AD60CFFFFFFF