Version2.5
2022-04-09T04:40:01Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
21-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: C1C2CN1C1=C2N2C=CNC2=N1
RHF
6-31G(d)
(6D,7F)
C1C2CN1C1=C2N2C=CNC2=N1
C1[X(C8H8N4)]
54
C1
196
C1C2CN1C1=C2N2C=CNC2=N1
C1C2CN1c1c2n2cc[nH]c2n1
C1C2CN1c3nc4[nH]ccn4c23
InChIKey=CKDJHZQYVFWEHY-UHFFFAOYSA-N
InChI=1S/C8H8N4/c1-2-12-6-5-3-11(4-5)7(6)10-8(12)9-1/h1-2,5H,3-4H2,(H,9,10)
InChI=1/C8H8N4/c1-2-12-6-5-3-11(4-5)7(6)10-8(12)9-1/h1-2,5H,3-4H2,(H,9,10)/f/h9H
C1C2CN1C1=C2N2C=CNC2=N1
C01[X(C8H8N4)]
54
C1
196
C1C2CN1C1=C2N2C=CNC2=N1
C1C[N@@]2[C@H](N1)N[C@@H]1[C@H]2[C@@H]2C[N@]1C2
C1CN2[C@H](N1)N[C@@H]3[C@H]2C4CN3C4
InChIKey=GFPTYLCLVGDBTF-GJMOJQLCSA-N
InChI=1S/C8H14N4/c1-2-12-6-5-3-11(4-5)7(6)10-8(12)9-1/h5-10H,1-4H2/t6-,7+,8-/m1/s1
InChI=1/C8H14N4/c1-2-12-6-5-3-11(4-5)7(6)10-8(12)9-1/h5-10H,1-4H2/t6-,7+,8-/m1/s1
5.247709264103D+02
-2.615242486737D+03
694.1074925334
-525.2351698
1-A
1753.2269
42
154
196
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.18337 0.22135 0.22851 0.26294 0.26639 0.26832 0.27536 0.28031 0.28990 0.30658 0.31541 0.34625 0.36822 0.36883 0.38185 0.38846 0.40397 0.42668 0.45538 0.48732 0.51526 0.53619 0.57687 0.62493 0.65221 0.66532 0.71039 0.73541 0.73683 0.75497 0.76705 0.78390 0.80360 0.81529 0.82134 0.83306 0.83467 0.85301 0.87071 0.88966 0.91912 0.94380 0.95507 0.96811 0.98014 1.01201 1.03243 1.04282 1.05119 1.05975 1.08957 1.09558 1.10127 1.12409 1.13173 1.13655 1.15042 1.16616 1.18428 1.19497 1.19857 1.23074 1.23234 1.26009 1.26912 1.28847 1.34220 1.35813 1.39159 1.42790 1.47206 1.47576 1.52753 1.56238 1.57509 1.58790 1.59878 1.63429 1.67813 1.69784 1.73449 1.73945 1.76638 1.81314 1.83164 1.88075 1.93106 1.94304 1.95403 1.99863 2.02989 2.03797 2.08726 2.11638 2.15001 2.20138 2.27923 2.31547 2.31680 2.32639 2.34561 2.34613 2.39929 2.42243 2.44550 2.46073 2.47516 2.51874 2.53141 2.53193 2.57066 2.57693 2.61412 2.62010 2.62704 2.69451 2.70850 2.71681 2.73140 2.80274 2.83622 2.84486 2.86996 2.88288 2.89394 2.94814 2.96315 2.98314 2.99080 3.02393 3.03877 3.07194 3.11404 3.15998 3.18725 3.22481 3.30817 3.37172 3.52764 3.57286 3.70452 3.73412 4.48214 4.54573 4.60861 4.73300 4.77240 4.77301 4.85499 4.88971 4.97953 5.03114 5.14591 5.28971
12.18217
3.1981 4.2688 0.0092
5.3339
|XX|YY|ZZ|XY|XZ|YZ|
-52.2514 -71.6799 -69.6523 -7.0677 0.0064 -0.0010
|XX|YY|ZZ|XY|XZ|YZ|
12.2765 -7.1521 -5.1244 -7.0677 0.0064 -0.0010
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
61.1534 23.6629 0.0223 22.3522 3.1665 0.0430 -8.5569 -2.2112 0.0069 -0.0107
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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1
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160.07490
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.0375 0.0494 0.2458 0.2341 0.0745 0.3540 0.5537 0.5624 1.0984 0.8004 0.6221 1.9657 0.4639 2.5006 2.0073 3.0024 1.2441 1.6729 0.6787 2.7809 3.1674 2.1967 1.9261 3.7013 1.0127 2.0821 1.6089 1.0328 1.3795 1.4540 1.6029 1.7563 2.3271 1.4448 2.0046 2.2618 2.3600 4.1615 6.4861 11.2952 4.8848 1.7568 1.9370 13.5919 7.6371 17.0952 6.5490 6.6208 7.1706 7.0762 7.2140 7.7527 7.9770 9.8875
1.1381 13.9854 7.5490 8.1731 104.6416 16.3430 2.4665 2.2491 9.9325 1.8613 2.1060 13.6241 86.9383 0.5117 0.2530 9.6115 2.2869 11.1344 0.0039 20.2244 3.7715 5.9210 0.9881 11.9416 0.2234 1.6209 43.9140 1.8672 2.7712 3.4657 2.6017 12.4460 3.2914 0.0009 2.4024 16.7269 29.5447 35.3707 143.9653 12.3803 38.2889 0.0240 1.8474 24.2423 33.9590 259.3863 53.9941 105.1292 39.6788 62.9323 33.2673 1.6871 2.4519 154.9191
1.3057 1.5859 1.0382 0.4981 2.8955 0.1912 3.9643 0.1159 2.4278 2.8606 6.0110 1.7589 2.4089 4.9625 2.8179 4.3859 4.1336 3.6151 1.1099 6.2080 3.1235 6.3427 3.5115 18.3367 2.6128 5.7801 6.9719 3.5790 12.9702 15.1312 8.1974 16.1086 12.5336 1.1363 1.8835 26.7864 11.5732 14.1954 3.2828 1.0059 7.0947 14.7860 7.2440 43.8365 33.8923 3.2955 21.7142 298.8994 26.3791 128.5633 131.1768 75.5726 106.7769 98.1986
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298.150
1.00000
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6 6 6 7 6 6 7 6 6 7 6 7 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 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
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1
0.14220 0.03605 0.03139
2.96293 0.75115 0.65409
203.08 371.20 425.82 428.90 587.61 706.45 835.79 888.85 933.23 989.66 1097.22 1114.73 1183.29 1214.25 1236.86 1258.93 1327.25 1361.31 1377.29 1398.83 1447.76 1493.86 1581.87 1624.57 1650.22 1672.07 1741.54 1743.08 1791.64 1877.27 1900.02 1916.91 1980.38 1986.52 2056.95 2077.16 2116.78 2183.27 2270.50 2282.46 2370.26 2426.79 2497.93 2532.35 2605.96 4655.17 4678.38 4771.28 4771.98 4779.91 4993.53 5027.92 5666.23
0.171187
0.178012
0.178956
0.139156
-525.063983
-525.057158
-525.056214
-525.096013
1.334865D-04
MUNgauss
RevisionA2.1
retrievium
09-Apr-2022
GDB_13 Smiles: C1C2CN1C1=C2N2C=CNC2=N1
RHF
6-31G(d)
(6D,10F)
C1
160.074896
|X|Y|Z|
17.892013 36.051430 11.547706
19.529561
12
|36.858105|
|12.206745|36.858105|
|9.355060|12.209295|36.858105|
|12.564907|9.110380|12.567603|53.358707|
|8.478018|8.538280|8.476465|17.830545|36.858105|
|8.235636|12.476077|8.237459|11.531466|14.239953|36.858105|
|5.300380|6.738741|5.295648|7.517359|8.858188|13.816623|53.358707|
|3.951581|4.879162|3.948469|5.374985|5.382751|7.181195|18.650536|36.858105|
|3.333246|3.817620|3.330348|4.712586|4.666750|5.342463|11.851365|14.227034|36.858105|
|3.566144|3.893695|3.562714|5.338142|5.593313|5.658677|11.858981|8.589155|13.755157|53.358707|
|4.715353|5.189630|4.710177|7.409980|9.308592|8.818004|19.014243|8.476783|8.564592|19.067413|36.858105|
|5.435168|5.403231|5.429257|9.868654|13.984190|8.364148|11.445547|5.516195|5.406216|10.455497|14.596754|53.358707|
|17.630183|8.346321|6.269248|11.787382|7.618447|7.392514|7.216701|4.026961|3.445507|5.036122|4.824555|7.414566|0.500000|
|17.571161|8.501662|7.924678|12.063618|5.893429|5.727594|5.583074|3.260956|2.808572|4.038353|3.729300|5.769890|0.297147|0.500000|
|8.111298|17.637536|8.112559|8.260576|5.846686|8.309399|7.748565|4.614177|3.551846|4.696636|4.303599|5.775742|0.179216|0.192685|0.500000|
|7.926201|8.503943|17.571419|12.065853|5.893027|5.728593|5.579916|3.259089|2.806682|4.035394|3.726500|5.765682|0.151986|0.234142|0.192736|0.500000|
|6.268871|8.347232|17.630213|11.788154|7.614608|7.393689|7.203100|4.020140|3.438946|5.025414|4.813059|7.397591|0.133587|0.151966|0.179248|0.297153|0.500000|
|3.698429|4.689822|3.696309|4.824158|4.487457|6.092755|11.976263|17.856620|8.710012|7.941327|5.842205|5.903493|0.103763|0.086915|0.132269|0.086878|0.103637|0.500000|
|2.818817|3.171236|2.816595|3.947265|3.703103|4.127374|8.009840|8.740834|17.839633|12.081747|5.889691|5.747459|0.081026|0.067645|0.083932|0.067602|0.080886|0.195325|0.500000|
|3.140480|3.312296|3.137649|4.754395|4.714254|4.504831|8.249589|6.000293|8.930757|26.140377|9.106610|8.992988|0.090736|0.074190|0.082107|0.074136|0.090554|0.126058|0.208225|0.500000|
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