Version2.5
2023-01-03T14:53:35Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
26-Dec-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1N=C2CCNN=CN2C1=C
RHF
6-31G(d)
(6D,7F)
CC1N=C2CCNN=CN2C1=C
C1[X(C8H12N4)]
66
C1
204
CC1N=C2CCNN=CN2C1=C
CC1N=C2N(C1=C)C=NNCC2
CC1N=C2CCNN=CN2C1=C
InChIKey=RXHRRFHAGNDUAQ-UHFFFAOYSA-N
InChI=1S/C8H12N4/c1-6-7(2)12-5-10-9-4-3-8(12)11-6/h5-6,9H,2-4H2,1H3
InChI=1/C8H12N4/c1-6-7(2)12-5-10-9-4-3-8(12)11-6/h5-6,9H,2-4H2,1H3
CC1N=C2CCNN=CN2C1=C
C01[X(C8H12N4)]
66
C1
204
CC1N=C2CCNN=CN2C1=C
C[C@H]1N[C@@H]2[N@@]([C@@H]1C)CNNCC2
C[C@H]1N[C@H]2CCNNCN2[C@@H]1C
InChIKey=HPVUHPGPJPZEDY-BWZBUEFSSA-N
InChI=1S/C8H18N4/c1-6-7(2)12-5-10-9-4-3-8(12)11-6/h6-11H,3-5H2,1-2H3/t6-,7-,8-/m1/s1
InChI=1/C8H18N4/c1-6-7(2)12-5-10-9-4-3-8(12)11-6/h6-11H,3-5H2,1-2H3/t6-,7-,8-/m1/s1
5.270919015216D+02
-2.679154380099D+03
723.7394337645
-527.6540916
1-A
1970.5430
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|
0.15109 0.16713 0.22318 0.24427 0.24945 0.26519 0.27132 0.28253 0.30065 0.30737 0.32125 0.32792 0.32929 0.34051 0.35114 0.36215 0.38549 0.40145 0.41257 0.42563 0.47501 0.48041 0.48686 0.50415 0.52386 0.56137 0.62541 0.65460 0.69051 0.72325 0.73431 0.75031 0.75265 0.76414 0.77936 0.79536 0.82509 0.83821 0.84818 0.87066 0.87443 0.88437 0.91012 0.91598 0.94664 0.95902 0.96554 0.97001 0.99641 1.00373 1.01143 1.06160 1.07237 1.07936 1.09756 1.10550 1.11075 1.12656 1.13421 1.14050 1.15043 1.16944 1.17283 1.18172 1.19311 1.20193 1.21686 1.22758 1.23548 1.24354 1.25744 1.27559 1.29310 1.33928 1.37353 1.39562 1.41785 1.46659 1.51319 1.55849 1.56953 1.61469 1.63921 1.65713 1.68582 1.72693 1.74037 1.77520 1.80158 1.81920 1.87394 1.89597 1.91317 1.93758 1.97910 2.00660 2.02679 2.04598 2.07536 2.11726 2.14693 2.16405 2.17612 2.20050 2.21538 2.25977 2.27155 2.29056 2.30527 2.32137 2.36495 2.37711 2.41229 2.42717 2.48577 2.49559 2.53779 2.54711 2.56023 2.57383 2.60225 2.62387 2.63472 2.69627 2.72186 2.73023 2.74578 2.74853 2.78231 2.81005 2.84702 2.85103 2.86981 2.92341 2.94691 2.98355 3.03202 3.05290 3.08390 3.10272 3.14478 3.17308 3.27860 3.28805 3.34414 3.40034 3.63028 3.66494 4.33695 4.41985 4.51171 4.55341 4.58338 4.62211 4.68752 4.75141 4.80850 4.90405 5.01132 5.09604
12.39333
0.6129 -0.0562 -0.8122
1.0190
|XX|YY|ZZ|XY|XZ|YZ|
-65.1793 -74.8314 -72.2439 -7.2773 0.5972 0.4257
|XX|YY|ZZ|XY|XZ|YZ|
5.5722 -4.0798 -1.4924 -7.2773 0.5972 0.4257
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
15.9286 10.0779 -1.3839 4.8411 -14.1873 18.0512 5.2787 -1.9087 -4.5260 2.0188
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1628.7084 -733.5748 -171.6501 -23.2408 35.4710 -31.6779 -4.6574 2.4960 -3.0842 -426.7481 -314.3604 -154.5745 15.8057 5.7333 5.4810
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|
65.2077 102.3882 121.5843 176.4613 252.4679 261.4422 286.1065 296.2217 365.9463 434.9176 464.1981 548.7261 606.7579 634.3929 658.3870 715.6599 742.2537 784.7032 840.0359 851.1885 895.5331 944.1189 959.8541 961.6265 1013.3275 1043.6295 1070.9737 1120.8311 1147.1816 1185.0221 1193.9332 1221.2895 1236.6183 1253.3869 1307.9404 1364.0165 1395.1651 1399.7505 1453.2094 1480.0714 1497.3952 1514.0594 1546.2564 1557.2382 1564.0823 1591.4162 1627.4703 1633.4871 1639.1799 1654.7181 1667.8743 1882.3425 1921.9599 1931.6593 3178.4497 3213.9257 3219.9022 3224.1081 3262.7636 3281.9140 3292.6389 3308.5477 3351.1782 3385.9602 3429.0455 3791.7655
3.5575 3.9338 3.3414 2.5858 1.6096 1.5763 3.0767 3.0067 3.2240 4.0970 3.5536 3.2189 3.6028 3.7382 4.0282 4.0002 3.0679 1.2811 2.9222 2.3625 2.1017 2.6142 2.8233 1.3932 2.3804 1.9813 1.7061 1.8314 1.6716 2.0696 2.1796 2.6271 1.9982 2.9305 3.0660 1.4522 1.5830 1.2002 1.6221 1.5019 1.6604 2.7462 1.4952 1.4204 1.7434 1.1943 1.0961 1.0546 1.0484 1.1272 1.1983 6.0961 9.1851 8.0656 1.0717 1.0358 1.0717 1.0857 1.0942 1.1037 1.1040 1.0955 1.0623 1.0930 1.1173 1.0762
0.0089 0.0243 0.0291 0.0474 0.0604 0.0635 0.1484 0.1554 0.2544 0.4566 0.4512 0.5710 0.7815 0.8864 1.0288 1.2071 0.9959 0.4648 1.2150 1.0085 0.9931 1.3729 1.5326 0.7591 1.4401 1.2714 1.1529 1.3555 1.2961 1.7124 1.8306 2.3087 1.8004 2.7125 3.0903 1.5919 1.8154 1.3855 2.0183 1.9385 2.1935 3.7090 2.1063 2.0295 2.5129 1.7821 1.7105 1.6580 1.6597 1.8185 1.9641 12.7261 19.9904 17.7316 6.3791 6.3035 6.5464 6.6494 6.8628 7.0040 7.0516 7.0655 7.0293 7.3833 7.7405 9.1161
0.1847 1.2145 1.1821 1.5156 0.6328 1.1037 0.8594 4.8429 4.4630 13.8700 1.8936 6.0845 7.2580 26.4906 3.5320 13.1042 3.6827 0.5002 21.7797 25.3064 2.4658 23.4698 16.4008 71.7630 10.4094 22.5269 18.0565 7.1197 44.9978 7.6785 13.2971 13.9526 4.9516 30.1492 25.9694 43.7883 45.0679 7.1495 82.4795 42.3955 72.6982 108.3737 39.6158 41.0300 119.4891 1.2941 12.0239 3.6494 1.7215 3.1825 1.4424 146.3222 73.6699 403.4068 94.9748 29.6079 21.6447 18.6061 35.2656 38.9899 32.8975 13.7486 1.0147 11.2570 13.2169 7.3935
1.0061 2.9910 0.9504 1.0163 2.2055 1.4988 1.3009 1.7179 1.9857 2.1270 1.8684 5.3612 8.8935 4.1013 2.8125 7.5262 3.6785 4.7809 7.0343 3.2666 2.7135 3.6962 8.7806 4.3172 2.6243 2.2868 6.6006 2.0085 1.9554 1.7860 1.7804 7.1419 3.0739 4.5987 4.2992 3.4388 3.3839 9.0539 3.2265 8.2983 9.1306 6.2842 8.0095 2.3575 13.0681 27.0643 10.7219 14.8048 15.6273 23.3597 2.6334 56.3674 83.0300 35.6596 115.1390 78.2949 111.0758 134.5047 81.1771 46.3118 83.6870 80.5453 76.5511 67.2608 68.1731 146.2935
0.7437 0.7078 0.6664 0.7224 0.5880 0.4251 0.7499 0.7491 0.4314 0.5823 0.7286 0.7291 0.2249 0.0929 0.7160 0.2885 0.6381 0.7131 0.1654 0.3674 0.2652 0.2047 0.2183 0.7029 0.5041 0.6407 0.6896 0.7192 0.7426 0.5758 0.3946 0.3653 0.7448 0.7095 0.6229 0.4407 0.6997 0.6034 0.5955 0.5027 0.7438 0.7480 0.6555 0.3705 0.7497 0.4382 0.7476 0.6583 0.7202 0.5071 0.5200 0.2327 0.2341 0.3806 0.2914 0.0119 0.1022 0.2655 0.6139 0.7281 0.6207 0.4062 0.1305 0.2148 0.7452 0.3022
0.8530 0.8289 0.7998 0.8388 0.7405 0.5966 0.8571 0.8566 0.6028 0.7361 0.8430 0.8433 0.3672 0.1701 0.8345 0.4478 0.7791 0.8325 0.2839 0.5374 0.4192 0.3398 0.3584 0.8256 0.6703 0.7810 0.8163 0.8367 0.8523 0.7308 0.5659 0.5351 0.8537 0.8301 0.7676 0.6118 0.8233 0.7527 0.7464 0.6690 0.8531 0.8558 0.7919 0.5407 0.8569 0.6093 0.8556 0.7940 0.8373 0.6730 0.6842 0.3775 0.3794 0.5514 0.4513 0.0235 0.1854 0.4196 0.7608 0.8427 0.7659 0.5777 0.2308 0.3536 0.8540 0.4641
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 6 7 7 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 14.00307 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
972.25778 2292.89071 3024.68520
0.99972 -0.02363 0.00206 0.02361 0.99969 0.00741 -0.00223 -0.00736 0.99997
1
0.08909 0.03777 0.02864
1.85624 0.78710 0.59667
93.82 147.31 174.93 253.89 363.25 376.16 411.64 426.20 526.52 625.75 667.88 789.49 872.99 912.75 947.27 1029.67 1067.94 1129.01 1208.62 1224.67 1288.47 1358.38 1381.02 1383.57 1457.95 1501.55 1540.89 1612.63 1650.54 1704.98 1717.80 1757.16 1779.22 1803.34 1881.83 1962.52 2007.33 2013.93 2090.84 2129.49 2154.42 2178.39 2224.72 2240.52 2250.37 2289.69 2341.57 2350.22 2358.41 2380.77 2399.70 2708.27 2765.27 2779.23 4573.08 4624.12 4632.72 4638.77 4694.39 4721.94 4737.37 4760.26 4821.60 4871.64 4933.63 5455.50
0.218763
0.228638
0.229582
0.183162
-527.435329
-527.425454
-527.424510
-527.470929
1.556901D-04
MUNgauss
RevisionA2.1
retrievium
03-Jan-2023
GDB_13 Smiles: CC1N=C2CCNN=CN2C1=C
RHF
6-31G(d)
(6D,10F)
C1
164.106196
|X|Y|Z|
35.955759 23.319776 11.571756
21.328683
10
|36.858105|
|12.482715|36.858105|
|7.751790|13.039028|53.358707|
|5.719174|8.650785|20.678273|36.858105|
|4.102492|5.197733|10.567252|12.721966|36.858105|
|3.239704|4.080388|7.205989|7.466452|12.419632|36.858105|
|3.222433|4.186547|6.683924|6.863786|7.677233|13.084822|53.358707|
|3.276373|4.138915|6.151818|6.303511|6.444931|7.866528|18.421004|53.358707|
|4.007348|5.196492|7.306480|7.699921|6.504934|6.294349|11.530442|20.681302|36.858105|
|5.501730|8.268668|11.591415|13.645104|7.658326|6.136609|9.666140|11.005105|13.740101|53.358707|
|7.437571|12.476311|10.937214|8.410789|5.191776|4.319945|6.621312|7.236010|7.655820|18.498268|36.858105|
|5.907444|7.408559|7.076642|5.367065|3.900840|3.478132|5.471230|6.240342|6.297640|10.628154|14.428151|36.858105|
|17.580050|8.864490|9.618890|5.008545|3.820350|3.037145|4.003536|3.950792|3.403887|6.103151|5.466226|4.495635|0.500000|
|17.561129|8.797828|7.623553|4.552128|3.417728|2.834513|3.945581|4.078209|3.646555|6.435531|6.687669|6.228419|0.300378|0.500000|
|17.567620|8.815300|9.522908|5.695607|4.258181|3.269947|4.348566|4.541909|4.129077|7.507843|6.796623|5.493220|0.300896|0.300699|0.500000|
|8.897062|17.551508|12.464619|6.577381|4.408428|3.720600|5.304258|5.067711|4.434297|8.639159|8.878027|6.520297|0.214232|0.213147|0.173722|0.500000|
|3.961365|4.784254|10.095507|9.072393|17.626546|8.795344|7.734262|6.467521|4.781220|7.709038|4.374565|3.377471|0.107587|0.090787|0.113314|0.115896|0.500000|
|3.919085|4.632010|8.479788|9.138990|17.533438|8.839382|8.636696|8.551749|6.535774|9.506268|4.842092|3.776121|0.099973|0.091733|0.118903|0.107077|0.303170|0.500000|
|3.041879|3.812457|6.745716|6.237950|8.832430|17.585521|12.726646|7.853388|4.863827|6.814867|3.834281|3.133562|0.081261|0.074259|0.083388|0.100515|0.225497|0.176351|0.500000|
|2.840427|3.403733|5.761627|5.578647|8.873527|17.493160|12.195737|9.373837|5.377667|6.676658|3.624346|3.038436|0.074408|0.069937|0.081187|0.086247|0.198808|0.228701|0.301582|0.500000|
|2.767468|3.470219|5.366852|5.064320|5.712961|9.489867|25.948747|13.477994|6.313517|7.136460|3.955714|3.445786|0.071132|0.070411|0.076059|0.092157|0.128668|0.138712|0.227986|0.224710|0.500000|
|3.798928|4.590747|6.051295|5.730366|4.968055|4.735501|8.006173|12.971444|17.718173|12.404369|6.857350|6.566107|0.088687|0.099310|0.111175|0.109395|0.108473|0.147005|0.106678|0.120317|0.136116|0.500000|
|4.496426|5.374036|5.817299|4.669488|3.639463|3.387629|5.513801|6.686566|6.745856|9.386998|9.042291|17.737674|0.100387|0.129959|0.121943|0.135386|0.086491|0.099972|0.083783|0.083854|0.098368|0.219103|0.500000|
|6.080569|6.728666|6.221597|4.402697|3.315722|2.966133|4.530165|4.971361|4.653098|7.642654|9.169278|17.747118|0.129402|0.201980|0.149490|0.178423|0.082674|0.089067|0.076126|0.072898|0.081289|0.134189|0.289046|0.500000|
527.092552
-2679.157069
973.071361
-72.400423
-1251.393578
723.739486
-527.654092
2.001065
4043FFFFFFFFFFFF
41A9A64E20000004
4142A77EA2E8BA31
40C704FFFFFFFFFF
C036000000000001
419420BE73FFFFFF