Version2.5
2023-01-06T16:09:59Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
28-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=NC(=N)C2C3CCC3NN12
RHF
6-31G(d)
(6D,7F)
CC1=NC(=N)C2C3CCC3NN12
C1[X(C8H12N4)]
66
C1
204
CC1=NC(=N)C2C3CCC3NN12
CC1=NC(=N)C2N1NC1C2CC1
CC1=NC(=N)C2C3CCC3NN12
InChIKey=DCEGUZAXFATTLX-UHFFFAOYSA-N
InChI=1S/C8H12N4/c1-4-10-8(9)7-5-2-3-6(5)11-12(4)7/h5-7,9,11H,2-3H2,1H3
InChI=1/C8H12N4/c1-4-10-8(9)7-5-2-3-6(5)11-12(4)7/h5-7,9,11H,2-3H2,1H3
CC1=NC(=N)C2C3CCC3NN12
C01[X(C8H12N4)]
66
C1
204
CC1=NC(=N)C2C3CCC3NN12
C[C@@H]1N[C@@H]([C@@H]2[N@]1N[C@H]1[C@@H]2CC1)N
C[C@@H]1N[C@H](N)[C@H]2[C@H]3CC[C@H]3NN12
InChIKey=KGCCUVRBGWOQBZ-UOLFYFMNSA-N
InChI=1S/C8H16N4/c1-4-10-8(9)7-5-2-3-6(5)11-12(4)7/h4-8,10-11H,2-3,9H2,1H3/t4-,5+,6-,7-,8+/m1/s1
InChI=1/C8H16N4/c1-4-10-8(9)7-5-2-3-6(5)11-12(4)7/h4-8,10-11H,2-3,9H2,1H3/t4-,5+,6-,7-,8+/m1/s1
5.271897916892D+02
-2.730382412535D+03
749.0931309242
-527.6578309
1-A
1664.2923
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|
-15.60991 -15.60042 -15.54330 -15.52547 -11.32730 -11.29611 -11.26805 -11.26794 -11.23913 -11.23346 -11.22588 -11.22416 -1.37574 -1.27194 -1.18836 -1.13330 -1.09208 -1.02951 -0.96355 -0.89741 -0.87356 -0.78775 -0.77619 -0.74622 -0.73073 -0.68150 -0.66122 -0.63400 -0.61540 -0.60585 -0.58572 -0.58064 -0.56823 -0.53859 -0.52431 -0.50543 -0.47838 -0.46430 -0.45901 -0.44822 -0.43330 -0.40685 -0.39283 -0.34340
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.13818 0.19882 0.23135 0.24491 0.24941 0.27381 0.28166 0.29145 0.29829 0.30722 0.30898 0.32095 0.32841 0.33957 0.35827 0.37875 0.38694 0.40042 0.41408 0.44725 0.47239 0.48072 0.50427 0.52129 0.54121 0.56907 0.61395 0.68796 0.70248 0.72390 0.74749 0.75982 0.77409 0.78108 0.78516 0.80857 0.81561 0.84107 0.84729 0.85773 0.87745 0.88134 0.90535 0.91767 0.95754 0.95985 0.97476 1.00016 1.00406 1.01428 1.02022 1.02994 1.04687 1.06180 1.08517 1.09900 1.10760 1.12811 1.13563 1.14795 1.15178 1.16511 1.17304 1.18027 1.18710 1.20795 1.21838 1.22283 1.22993 1.25052 1.26604 1.28741 1.29350 1.31190 1.33187 1.37063 1.45017 1.45981 1.52584 1.56414 1.58562 1.60713 1.65526 1.69915 1.70907 1.74692 1.78431 1.81112 1.87553 1.89636 1.91500 1.97523 1.98511 2.01299 2.03155 2.06349 2.06940 2.09228 2.11117 2.14134 2.14301 2.19629 2.20076 2.22823 2.24869 2.25877 2.29981 2.30544 2.35353 2.37831 2.39353 2.40281 2.42137 2.42259 2.46750 2.49791 2.52336 2.55035 2.56636 2.59536 2.62654 2.65245 2.66664 2.69404 2.72434 2.76424 2.79601 2.82856 2.84369 2.86840 2.88747 2.90780 2.94626 2.96503 3.00501 3.01440 3.02368 3.03992 3.07735 3.08956 3.11336 3.15941 3.20191 3.24259 3.29318 3.35789 3.49955 3.58021 4.34063 4.41170 4.53400 4.56671 4.61042 4.70386 4.72028 4.85856 4.90529 4.99250 5.13911 5.34807
13.10435
2.8474 -2.9080 -0.8842
4.1649
|XX|YY|ZZ|XY|XZ|YZ|
-69.3554 -77.4600 -68.5938 4.0280 -2.0188 1.7259
|XX|YY|ZZ|XY|XZ|YZ|
2.4477 -5.6569 3.2092 4.0280 -2.0188 1.7259
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
13.8668 -32.2171 -10.7874 -2.0612 -3.2401 -3.4161 5.8822 -4.2007 5.9342 -0.9185
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-994.5739 -954.6129 -333.0713 -14.6545 -5.2219 28.4242 30.4790 -13.3973 9.1496 -284.0204 -222.7044 -185.2105 14.0849 -26.0455 -7.2747
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|
55.6302 112.9721 116.5910 169.8168 215.7391 277.7936 338.8802 379.7822 463.2541 517.8218 624.3344 654.7674 667.7772 693.7742 734.8547 766.8674 810.4951 831.2652 894.1042 918.9518 953.7415 989.0249 1014.5520 1021.0796 1035.6252 1037.5038 1098.6280 1159.9130 1173.4392 1177.4528 1182.7754 1191.9423 1226.6995 1254.2399 1316.9453 1330.2395 1358.3121 1372.4412 1393.5339 1411.2316 1415.8688 1450.9996 1472.7972 1497.4935 1508.6217 1517.6037 1574.6126 1614.6365 1617.5080 1628.8269 1648.1582 1658.6607 1825.3174 1952.8680 3230.9911 3240.2736 3249.8536 3267.4719 3274.7284 3286.9815 3291.8818 3296.3560 3309.3062 3338.7692 3727.2550 3767.6559
2.9521 1.0982 2.9489 3.7291 3.8735 3.0942 3.3280 3.8795 2.6163 3.1631 4.2994 3.9320 3.9312 6.1727 2.7819 3.3956 1.9882 1.6967 3.9489 3.5326 2.5300 1.9837 1.6023 2.1608 2.0261 1.7688 1.9957 2.5288 1.8364 2.0410 3.1174 1.6579 1.8350 2.1534 1.6422 2.0998 1.4528 1.3439 1.6018 1.5113 1.5623 1.4523 1.7019 2.1119 1.5808 1.8891 1.7109 1.0756 1.0505 1.0916 1.2249 1.1631 8.8102 10.8555 1.0392 1.0615 1.0679 1.0888 1.0924 1.1003 1.0922 1.0988 1.1050 1.1048 1.0748 1.0769
0.0054 0.0083 0.0236 0.0634 0.1062 0.1407 0.2252 0.3297 0.3308 0.4997 0.9874 0.9932 1.0329 1.7505 0.8851 1.1766 0.7695 0.6908 1.8599 1.7576 1.3559 1.1432 0.9717 1.3273 1.2803 1.1218 1.4192 2.0045 1.4898 1.6672 2.5695 1.3877 1.6269 1.9959 1.6781 2.1892 1.5793 1.4915 1.8327 1.7734 1.8453 1.8016 2.1751 2.7903 2.1197 2.5635 2.4993 1.6521 1.6194 1.7063 1.9604 1.8853 17.2946 24.3918 6.3916 6.5666 6.6450 6.8488 6.9019 7.0040 6.9734 7.0345 7.1297 7.2559 8.7973 9.0065
0.6614 0.1045 1.0354 0.8151 2.6661 1.5028 1.3426 11.6507 4.1746 1.3523 2.8696 2.3328 4.3910 3.2732 16.3839 3.7784 4.9953 0.0828 3.3562 6.4746 2.9866 9.2026 71.1176 26.6045 44.6635 80.0096 11.0530 5.7579 3.8017 12.9499 10.0161 28.5911 13.3644 9.4130 2.9980 7.4399 3.3152 10.0236 49.9348 9.4150 5.1584 29.2043 73.2014 47.8911 25.7203 93.4135 82.2818 21.3525 8.6936 3.2201 34.7978 15.9610 381.6922 207.3134 7.9778 32.0670 31.5292 15.3605 13.0293 33.6182 42.9860 7.2983 53.1953 8.8612 2.9394 2.7897
1.3675 0.1736 0.7977 3.0452 0.7906 0.4718 0.5891 2.6057 0.6822 2.1291 3.2432 5.1452 9.1064 5.6940 3.4643 6.1808 2.3783 1.8593 13.2987 5.6185 1.9756 4.9074 2.1736 4.6716 5.0173 9.0616 1.1643 5.0144 0.1576 4.1131 3.4035 2.2956 4.4777 4.1796 2.6290 5.6808 1.2136 4.3669 2.8726 1.3704 3.2327 7.5280 2.3632 1.2095 5.0802 1.3493 3.5217 21.1589 15.9680 12.4217 1.8766 9.7978 43.9916 69.0909 133.8378 50.4967 119.6197 24.3864 77.5364 103.7456 188.9962 61.2323 38.9607 61.7830 162.6632 117.2418
0.7500 0.7341 0.6885 0.6364 0.5488 0.5666 0.7199 0.7482 0.6233 0.5785 0.6147 0.0905 0.2544 0.6191 0.0971 0.5962 0.1086 0.6044 0.0484 0.6284 0.7396 0.2779 0.3136 0.2950 0.5613 0.4075 0.3072 0.7488 0.5568 0.6517 0.4470 0.7082 0.4249 0.5587 0.7496 0.7451 0.7408 0.6736 0.6966 0.3135 0.7306 0.5417 0.4551 0.7118 0.7438 0.5040 0.4974 0.6327 0.7497 0.7417 0.5585 0.7480 0.2327 0.3083 0.0403 0.4171 0.1395 0.6743 0.6693 0.6912 0.0863 0.7389 0.5893 0.7181 0.3375 0.2934
0.8571 0.8467 0.8155 0.7778 0.7087 0.7233 0.8371 0.8560 0.7679 0.7330 0.7613 0.1660 0.4057 0.7648 0.1770 0.7470 0.1959 0.7534 0.0922 0.7718 0.8503 0.4349 0.4775 0.4555 0.7191 0.5791 0.4700 0.8564 0.7153 0.7891 0.6178 0.8292 0.5964 0.7169 0.8569 0.8539 0.8511 0.8050 0.8212 0.4773 0.8443 0.7027 0.6255 0.8316 0.8531 0.6702 0.6644 0.7750 0.8570 0.8517 0.7167 0.8559 0.3775 0.4713 0.0775 0.5887 0.2449 0.8054 0.8019 0.8174 0.1589 0.8499 0.7416 0.8359 0.5047 0.4536
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 7 6 6 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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
1380.77776 1588.41793 2281.91751
0.98938 0.14535 -0.00061 -0.14535 0.98933 -0.00991 -0.00083 0.00989 0.99995
1
0.06273 0.05453 0.03796
1.30705 1.13619 0.79089
80.04 162.54 167.75 244.33 310.40 399.68 487.57 546.42 666.52 745.03 898.28 942.06 960.78 998.19 1057.29 1103.35 1166.12 1196.01 1286.42 1322.17 1372.22 1422.99 1459.71 1469.11 1490.03 1492.74 1580.68 1668.86 1688.32 1694.09 1701.75 1714.94 1764.95 1804.57 1894.79 1913.92 1954.31 1974.64 2004.98 2030.45 2037.12 2087.66 2119.03 2154.56 2170.57 2183.49 2265.52 2323.10 2327.23 2343.52 2371.33 2386.44 2626.22 2809.74 4648.68 4662.03 4675.81 4701.16 4711.60 4729.23 4736.28 4742.72 4761.35 4803.74 5362.69 5420.82
0.220094
0.229350
0.230294
0.184907
-527.437736
-527.428481
-527.427536
-527.472924
1.522321D-04
MUNgauss
RevisionA2.1
retrievium
06-Jan-2023
GDB_13 Smiles: CC1=NC(=N)C2C3CCC3NN12
RHF
6-31G(d)
(6D,10F)
C1
164.106196
|X|Y|Z|
27.419408 25.511505 16.174081
22.449392
10
|36.858105|
|12.770407|36.858105|
|7.789578|14.965886|53.358707|
|5.275656|8.820101|18.436202|36.858105|
|3.994601|5.656566|10.888479|15.245555|53.358707|
|5.142688|8.343133|10.910146|12.549523|10.596537|36.858105|
|4.242864|5.850009|7.519952|7.224008|7.819645|12.353083|36.858105|
|4.029077|5.202982|7.126542|6.211044|7.252015|7.162349|12.308832|36.858105|
|4.674889|5.556869|6.699843|5.043196|5.599869|6.036319|8.710066|12.316036|36.858105|
|4.758957|5.941170|6.667354|5.298741|5.686825|7.840370|12.227788|8.723134|12.337783|36.858105|
|6.432154|7.936775|7.551292|5.452558|5.562388|7.984290|7.768239|5.792191|7.477996|13.057195|53.358707|
|7.640364|13.745130|11.517060|8.294027|7.399386|12.984219|7.970395|5.753265|6.140651|8.317094|18.447416|53.358707|
|17.641755|9.014864|10.097306|4.846761|5.248640|4.343325|3.655849|3.636677|4.055233|3.909173|6.526422|7.680158|0.500000|
|17.564865|8.997354|8.286397|4.553177|4.851017|4.629973|3.778148|3.443679|3.923070|4.241126|8.085543|9.360980|0.298863|0.500000|
|17.597586|8.957942|8.205046|4.550012|4.824000|4.706776|4.252901|4.173802|5.298973|5.191495|9.459004|9.266378|0.298403|0.302888|0.500000|
|3.894844|5.217380|10.568950|10.278681|25.775971|5.790221|4.553040|4.512714|3.660912|3.583982|4.867422|6.299288|0.109316|0.096071|0.094904|0.500000|
|4.277225|6.189284|8.247767|8.879764|9.440223|17.619034|8.778094|5.418085|4.656285|6.119256|8.696037|12.287461|0.102441|0.113632|0.108379|0.144720|0.500000|
|3.468663|4.514015|5.967493|5.746194|6.954207|8.764873|17.614538|8.525306|6.260998|8.388623|8.047069|8.069107|0.084817|0.088853|0.096154|0.112964|0.228742|0.500000|
|3.287172|4.018554|5.551129|4.799485|6.091894|5.410230|8.687958|17.585580|8.631154|6.702743|6.250115|6.027289|0.084007|0.080265|0.095003|0.107594|0.125557|0.218576|0.500000|
|4.113072|5.388771|8.173969|7.141608|8.685430|6.709220|8.467378|17.618188|8.458529|6.252701|6.704439|7.300738|0.107226|0.095724|0.114631|0.153688|0.141122|0.178438|0.301998|0.500000|
|3.876543|4.285757|5.272543|3.936103|4.606574|4.552620|6.273489|8.483710|17.582137|8.525792|7.796252|6.313404|0.095991|0.093129|0.124061|0.085496|0.104563|0.143452|0.215477|0.177020|0.500000|
|5.800252|6.550692|7.635276|5.157337|5.582833|5.639442|6.649921|8.584580|17.586610|8.652950|9.893167|8.633071|0.139750|0.126782|0.192860|0.104858|0.119970|0.136937|0.173754|0.212991|0.301636|0.500000|
|3.898105|4.526505|5.236787|4.150743|4.721102|5.783791|8.410614|6.551324|8.572871|17.606207|12.406670|8.176644|0.091038|0.100601|0.118990|0.083937|0.141000|0.207128|0.162856|0.135514|0.215143|0.175464|0.500000|
|5.279800|6.098812|6.215097|4.624266|4.947157|6.706028|6.427794|4.699852|5.628572|9.359997|25.919648|13.309777|0.113316|0.148020|0.153694|0.088617|0.170695|0.152503|0.110058|0.112246|0.130827|0.147794|0.236822|0.500000|
527.189205
-2730.381426
998.887675
-72.446469
-1276.751015
749.093185
-527.657830
2.000889
405EFFFFFFFFFFF3
41A9BE561FFFFFFF
4142B8F8D1745D17
40E3CC1FFFFFFFFF
C04D7FFFFFFFFFFF
41908B8B43FFFFFF