Version2.5
2022-11-17T01:15:00Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
10-Nov-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)NN1C1(CC1)C=C
RHF
6-31G(d)
(6D,7F)
CC1=NC(=N)NN1C1(CC1)C=C
C1[X(C8H12N4)]
66
C1
204
CC1=NC(=N)NN1C1(CC1)C=C
C=CC1(CC1)n1[nH]c(=N)nc1C
CC1=NC(=N)NN1C2(CC2)C=C
InChIKey=CMDWGTMRXNHHET-UHFFFAOYSA-N
InChI=1S/C8H12N4/c1-3-8(4-5-8)12-6(2)10-7(9)11-12/h3H,1,4-5H2,2H3,(H2,9,11)
InChI=1/C8H12N4/c1-3-8(4-5-8)12-6(2)10-7(9)11-12/h3H,1,4-5H2,2H3,(H2,9,11)/f/h9,11H
CC1=NC(=N)NN1C1(CC1)C=C
C01[X(C8H12N4)]
66
C1
204
CC1=NC(=N)NN1C1(CC1)C=C
CCC1(CC1)[N@@]1N[C@H](N[C@H]1C)N
CCC1(CC1)N2N[C@@H](N)N[C@H]2C
InChIKey=UTJFGRAGWCRVSO-RQJHMYQMSA-N
InChI=1S/C8H18N4/c1-3-8(4-5-8)12-6(2)10-7(9)11-12/h6-7,10-11H,3-5,9H2,1-2H3/t6-,7+/m1/s1
InChI=1/C8H18N4/c1-3-8(4-5-8)12-6(2)10-7(9)11-12/h6-7,10-11H,3-5,9H2,1-2H3/t6-,7+/m1/s1
5.270637507289D+02
-2.655258640843D+03
712.0155134373
-527.6272466
1-A
2058.8887
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|
0.14834 0.16451 0.21560 0.23559 0.24233 0.24580 0.26452 0.27280 0.28108 0.29203 0.30663 0.31507 0.31985 0.35175 0.35482 0.37402 0.38019 0.39654 0.41282 0.42338 0.46277 0.47775 0.48777 0.51453 0.54795 0.55885 0.60548 0.65265 0.69605 0.70600 0.72878 0.73654 0.75132 0.76112 0.77341 0.79279 0.79399 0.82002 0.83062 0.84018 0.85419 0.86794 0.87793 0.89630 0.90904 0.92537 0.93481 0.95995 0.98550 0.99040 1.01686 1.02081 1.02509 1.05781 1.06758 1.08670 1.09350 1.11303 1.11422 1.12646 1.14429 1.15004 1.16471 1.18080 1.19874 1.21104 1.21950 1.22410 1.22908 1.25934 1.25949 1.26495 1.31564 1.32511 1.33265 1.37159 1.42669 1.44686 1.46570 1.49371 1.51458 1.54801 1.57031 1.64737 1.66137 1.69612 1.70464 1.74456 1.79011 1.80449 1.85638 1.87937 1.90409 1.92781 1.97265 2.01339 2.04055 2.06311 2.07980 2.09402 2.12174 2.13003 2.16585 2.18703 2.19496 2.22251 2.26102 2.28290 2.29896 2.31290 2.32019 2.40165 2.42510 2.45047 2.47868 2.48390 2.53257 2.53513 2.56381 2.58824 2.61737 2.64303 2.65779 2.68832 2.68852 2.71701 2.76698 2.79033 2.80263 2.82734 2.85139 2.88214 2.90587 2.93113 2.96159 2.99268 3.02396 3.04342 3.06881 3.13917 3.15832 3.18527 3.24840 3.30245 3.34940 3.45837 3.52585 3.62399 4.31884 4.42162 4.47925 4.52468 4.56630 4.61366 4.69999 4.73468 4.82756 4.86816 4.92385 5.09313
12.48475
-5.4143 2.7703 -0.7560
6.1287
|XX|YY|ZZ|XY|XZ|YZ|
-80.1756 -71.2337 -70.4433 7.6587 -1.0818 1.3052
|XX|YY|ZZ|XY|XZ|YZ|
-6.2247 2.7171 3.5076 7.6587 -1.0818 1.3052
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-26.2039 19.8955 -3.0558 -23.6095 7.5361 -5.9519 -3.9742 2.2296 -4.4147 2.9370
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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|
37.4058 69.2668 88.9472 128.6838 186.1940 208.7480 254.0436 277.9625 302.9820 322.0027 407.9966 434.4724 486.8893 590.7888 613.1265 664.4188 685.5547 730.9050 750.3317 830.0918 852.6690 901.8783 928.0396 948.9682 1025.7261 1052.8325 1065.3782 1078.6223 1092.8245 1132.5134 1136.4142 1170.2856 1194.2877 1194.8631 1207.2322 1234.7607 1241.0634 1289.4825 1314.2132 1430.1786 1440.9609 1451.2218 1473.1199 1538.1909 1564.4129 1593.8241 1598.2876 1610.3733 1621.9314 1648.4624 1663.7407 1785.9987 1876.3224 1930.8767 3237.2652 3306.0534 3324.8080 3325.8498 3334.2253 3342.0394 3348.3864 3409.3472 3420.0231 3431.4558 3769.4881 3801.8696
4.0212 4.2054 2.5908 1.0424 4.9919 3.8990 2.7515 2.9391 1.9539 2.7410 3.2986 3.6470 3.7194 2.9066 2.5704 2.9512 4.7658 2.8070 1.9570 3.5188 1.1350 2.3360 1.4294 2.2779 1.9618 1.8200 1.9800 3.1022 1.3121 1.5163 1.2274 1.6956 1.6597 2.4543 1.6248 1.4194 2.0248 3.0072 1.3146 2.7640 1.5054 2.7724 1.9680 1.6848 1.4613 1.2681 1.5220 1.0968 1.0915 1.6850 1.3894 8.7397 4.3754 9.7265 1.0389 1.0989 1.0750 1.0600 1.1050 1.0635 1.0691 1.1195 1.1169 1.1175 1.0751 1.0778
0.0033 0.0119 0.0121 0.0102 0.1020 0.1001 0.1046 0.1338 0.1057 0.1674 0.3235 0.4056 0.5195 0.5977 0.5693 0.7676 1.3197 0.8835 0.6492 1.4286 0.4862 1.1195 0.7253 1.2086 1.2161 1.1886 1.3241 2.1265 0.9232 1.1459 0.9339 1.3682 1.3948 2.0645 1.3952 1.2750 1.8375 2.9461 1.3377 3.3310 1.8417 3.4401 2.5163 2.3487 2.1071 1.8980 2.2907 1.6759 1.6918 2.6978 2.2659 16.4251 9.0757 21.3656 6.4150 7.0768 7.0015 6.9081 7.2375 6.9987 7.0620 7.6668 7.6970 7.7527 9.0007 9.1791
1.3575 3.2208 2.1394 0.4956 1.0373 1.0973 2.6497 2.9317 0.5107 0.6402 6.7204 19.2153 5.9840 3.7388 34.7398 18.5880 7.3528 94.9021 11.1670 7.4229 11.1042 58.1939 126.3520 47.1156 9.2885 5.6024 18.4768 28.6960 49.4856 78.1897 3.2970 7.0093 8.7053 0.3099 11.4323 3.2474 41.6472 2.0270 0.6695 75.0802 88.8207 44.3392 98.7698 49.7952 11.3962 2.7232 214.8048 1.9445 14.3582 100.1469 16.2256 476.4663 3.8216 637.7515 6.3816 9.0799 14.2111 19.3243 10.9890 5.0489 7.0485 5.5043 18.8903 7.9602 9.4780 32.5437
4.4340 1.3254 7.8339 0.8210 0.6134 0.4737 2.1352 1.0217 1.8527 2.2577 2.5354 1.1686 6.5816 1.9934 3.2282 5.2179 10.2252 7.6706 4.9646 8.7152 0.7898 5.3832 2.6942 4.7284 9.5007 9.2130 5.1119 5.7060 1.3757 0.6996 3.0192 1.8177 2.8590 2.0130 2.2900 0.7044 5.7228 5.2699 2.6676 10.7561 16.5777 8.2895 19.4648 2.2420 4.3395 22.9271 2.6743 7.6154 15.4080 14.7401 6.2486 22.4258 42.9878 69.6073 112.8384 59.6649 54.3114 62.1068 60.9404 22.8341 203.3774 68.4532 56.5485 47.6686 154.6553 52.6101
0.7499 0.7448 0.7312 0.7495 0.6452 0.7272 0.7144 0.5937 0.6733 0.4596 0.5207 0.2570 0.2339 0.5415 0.2877 0.4904 0.2249 0.5268 0.4005 0.7462 0.7412 0.5554 0.7483 0.5237 0.6858 0.4453 0.6428 0.7215 0.7314 0.5894 0.7298 0.3895 0.6941 0.1780 0.6110 0.3627 0.2189 0.7001 0.7105 0.4418 0.5932 0.3047 0.0836 0.2456 0.7241 0.3550 0.4300 0.6888 0.6857 0.6347 0.4310 0.1781 0.1977 0.3227 0.0094 0.6142 0.7082 0.0588 0.7231 0.3911 0.0857 0.7440 0.6237 0.7444 0.3426 0.2465
0.8571 0.8538 0.8448 0.8568 0.7844 0.8420 0.8334 0.7450 0.8048 0.6298 0.6848 0.4089 0.3791 0.7026 0.4469 0.6581 0.3672 0.6901 0.5720 0.8546 0.8514 0.7142 0.8560 0.6874 0.8136 0.6162 0.7825 0.8382 0.8448 0.7417 0.8438 0.5606 0.8194 0.3022 0.7586 0.5323 0.3591 0.8236 0.8308 0.6129 0.7446 0.4671 0.1544 0.3944 0.8400 0.5240 0.6014 0.8157 0.8136 0.7766 0.6024 0.3024 0.3302 0.4879 0.0187 0.7610 0.8292 0.1110 0.8393 0.5623 0.1579 0.8532 0.7682 0.8535 0.5104 0.3955
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 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 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
1152.33663 2554.06975 2986.86050
0.99985 0.01749 -0.00067 -0.01749 0.99984 -0.00261 0.00062 0.00262 1.00000
1
0.07516 0.03391 0.02900
1.56616 0.70661 0.60423
53.82 99.66 127.98 185.15 267.89 300.34 365.51 399.93 435.92 463.29 587.02 625.11 700.53 850.01 882.15 955.95 986.36 1051.61 1079.56 1194.32 1226.80 1297.60 1335.24 1365.35 1475.79 1514.79 1532.84 1551.90 1572.33 1629.43 1635.05 1683.78 1718.31 1719.14 1736.94 1776.55 1785.61 1855.28 1890.86 2057.71 2073.22 2087.98 2119.49 2213.11 2250.84 2293.16 2299.58 2316.97 2333.60 2371.77 2393.75 2569.65 2699.61 2778.10 4657.70 4756.67 4783.66 4785.16 4797.21 4808.45 4817.58 4905.29 4920.65 4937.10 5423.45 5470.04
0.215085
0.226096
0.227041
0.177428
-527.412161
-527.401150
-527.400206
-527.449819
1.664028D-04
MUNgauss
RevisionA2.1
retrievium
17-Nov-2022
GDB_13 Smiles: CC1=NC(=N)NN1C1(CC1)C=C
RHF
6-31G(d)
(6D,10F)
C1
164.106196
|X|Y|Z|
35.595878 22.834299 16.442235
23.731002
8
|36.858105|
|12.731921|36.858105|
|7.804128|14.880375|53.358707|
|5.304832|8.899428|18.621970|36.858105|
|3.994559|5.663426|10.814595|15.205171|53.358707|
|5.227910|8.663021|11.423749|13.504002|11.129293|53.358707|
|7.606791|14.070473|11.722219|8.543606|7.572348|18.440482|53.358707|
|6.089238|7.522505|7.232530|5.317842|5.495310|10.583154|17.996387|36.858105|
|5.861507|6.071842|6.121666|4.240642|4.581738|7.312530|10.220006|12.630871|36.858105|
|4.541238|5.383127|5.907100|4.569668|5.023184|8.766419|10.352667|12.720700|12.779056|36.858105|
|4.901631|5.454142|5.684412|4.213613|4.645943|7.689372|10.622186|12.706995|7.340306|7.307991|36.858105|
|3.663016|4.051075|4.572415|3.531691|4.107246|6.304454|7.379593|7.577062|5.470694|6.160989|14.453875|36.858105|
|17.628758|9.064796|9.977995|4.877872|5.240460|6.073980|7.864363|4.635510|4.399748|3.639523|4.030141|3.157675|0.500000|
|17.577898|8.952839|8.856568|4.673685|4.956748|6.283406|8.468268|5.479185|6.085971|4.515318|4.275598|3.318110|0.302203|0.500000|
|17.619847|8.859561|7.873314|4.473246|4.737357|6.455938|9.677733|6.603324|6.323481|4.647086|5.785539|4.143350|0.299216|0.300983|0.500000|
|3.871616|5.183769|10.421243|10.297468|25.859165|8.180801|6.389025|3.507249|3.034379|3.203840|3.016657|2.666944|0.107962|0.098878|0.092248|0.500000|
|4.368057|6.423668|8.540979|9.415753|10.002782|25.929632|12.914226|6.806080|4.631682|5.691815|5.743131|5.008192|0.107207|0.106555|0.115521|0.150525|0.500000|
|4.991315|4.771363|5.012028|3.465206|3.881107|5.741483|7.578576|8.614831|17.715464|8.594980|6.933090|5.484943|0.108842|0.143938|0.159525|0.072511|0.106248|0.500000|
|6.737203|6.594950|6.678901|4.373582|4.694966|7.004630|9.489420|8.538968|17.739058|8.635438|5.468226|4.241667|0.136512|0.220704|0.184346|0.088051|0.118529|0.292588|0.500000|
|3.698460|4.201563|4.806920|3.765702|4.342284|6.922069|7.636754|8.596432|8.605529|17.745225|6.818392|6.774554|0.085436|0.101756|0.107636|0.077587|0.135292|0.210223|0.171733|0.500000|
|4.307166|5.366039|6.286183|5.090861|5.636494|9.739841|9.799319|8.676203|8.626499|17.748733|5.479345|4.800299|0.097886|0.121371|0.115531|0.098350|0.166395|0.170780|0.212083|0.292688|0.500000|
|5.337731|5.494051|5.665457|3.992731|4.422871|6.727380|9.432473|8.734411|6.081566|5.425344|17.659164|9.201392|0.124333|0.123551|0.189032|0.081657|0.138168|0.166730|0.137187|0.138855|0.121766|0.500000|
|3.282701|3.702007|4.306295|3.426351|4.061249|6.202352|6.736721|6.806343|5.239491|6.688676|9.064315|17.718347|0.078959|0.084889|0.099444|0.072611|0.137922|0.143077|0.113509|0.232311|0.146146|0.173695|0.500000|
|3.243747|3.472635|4.017674|3.067512|3.656451|5.188805|5.917569|5.465567|4.311045|4.584452|9.129242|17.719900|0.080004|0.081491|0.102591|0.067007|0.115375|0.124114|0.097617|0.138501|0.104919|0.220652|0.289522|0.500000|
527.064061
-2655.259930
960.947197
-72.394141
-1239.642812
712.015565
-527.627248
2.001069
4047FFFFFFFFFFFA
41AB47D948000005
4143D729A8BA2E8F
40A9E60000000000
401FFFFFFFFFFFFE
4140474180000000