Version2.5
2022-09-08T11:12:27Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
02-Jun-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1C2NN=CC2C2CN2C1=N
RHF
6-31G(d)
(6D,7F)
CC1C2NN=CC2C2CN2C1=N
C1[X(C8H12N4)]
66
C1
204
CC1C2NN=CC2C2CN2C1=N
N=C1C(C)C2NN=CC2C2N1C2
CC1C2NN=CC2C3CN3C1=N
InChIKey=GZJUKCRGVXDBHR-UHFFFAOYSA-N
InChI=1S/C8H12N4/c1-4-7-5(2-10-11-7)6-3-12(6)8(4)9/h2,4-7,9,11H,3H2,1H3
InChI=1/C8H12N4/c1-4-7-5(2-10-11-7)6-3-12(6)8(4)9/h2,4-7,9,11H,3H2,1H3
CC1C2NN=CC2C2CN2C1=N
C01[X(C8H12N4)]
66
C1
204
CC1C2NN=CC2C2CN2C1=N
C[C@H]1[C@H]2NNC[C@@H]2[C@@H]2[N@]([C@@H]1N)C2
C[C@@H]1[C@@H](N)N2C[C@@H]2[C@H]3CNN[C@H]13
InChIKey=DERZWPXSQLPRHB-MKOYVBBXSA-N
InChI=1S/C8H16N4/c1-4-7-5(2-10-11-7)6-3-12(6)8(4)9/h4-8,10-11H,2-3,9H2,1H3/t4-,5+,6+,7+,8-,12+/m0/s1
InChI=1/C8H16N4/c1-4-7-5(2-10-11-7)6-3-12(6)8(4)9/h4-8,10-11H,2-3,9H2,1H3/t4-,5+,6+,7+,8-,12+/m0/s1
5.271106413138D+02
-2.706393777031D+03
737.4008362721
-527.6123433
1-A
1788.9542
44
160
204
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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|
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13.91906
-1.1635 0.1769 -0.6153
1.3280
|XX|YY|ZZ|XY|XZ|YZ|
-90.5444 -61.4999 -70.7315 -1.0349 4.2662 3.8061
|XX|YY|ZZ|XY|XZ|YZ|
-16.2858 12.7587 3.5271 -1.0349 4.2662 3.8061
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-7.2014 3.3679 0.5315 4.6939 -1.9863 -9.1100 -6.0280 -2.3253 -0.8165 -5.6187
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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|
49.7946 149.5495 207.0334 252.2123 267.9912 304.4189 376.4335 390.5799 427.4571 473.8013 524.0192 594.2231 602.8955 631.4439 680.7116 796.2697 843.5575 889.4412 905.3991 932.7588 959.7681 977.6386 1002.6930 1025.5647 1030.7851 1096.0215 1121.8844 1144.3084 1168.2534 1183.1687 1200.3976 1229.7554 1242.7687 1274.0351 1279.0656 1292.9573 1306.3008 1350.1143 1385.8864 1405.3208 1436.1267 1450.8033 1479.5986 1515.1217 1532.1603 1540.1985 1574.5070 1595.3500 1607.5060 1634.5808 1655.3314 1671.2399 1876.9736 1893.5166 3148.9143 3176.0423 3209.6420 3222.8677 3284.6838 3304.2213 3315.4023 3321.8799 3402.1539 3403.6659 3789.1147 3801.9934
4.0756 3.5765 3.5032 1.5891 2.5800 2.4909 3.4145 2.8443 4.4525 3.6450 4.5547 3.7217 4.0437 3.4609 3.3340 3.5952 3.1288 2.1464 1.9527 3.0698 1.3393 1.4571 2.5452 2.3978 3.5147 1.6918 1.9165 1.6269 2.4254 1.8345 1.7594 2.2649 2.3419 1.6355 1.7632 1.8491 1.6944 1.4521 1.5855 1.2642 1.5033 1.4601 1.5768 1.6701 1.7664 1.4096 1.2861 1.6532 1.4502 1.0561 1.0442 1.3544 7.6358 10.6961 1.0837 1.0839 1.0844 1.0393 1.1022 1.1022 1.0646 1.0804 1.0967 1.1204 1.0754 1.0774
0.0060 0.0471 0.0885 0.0596 0.1092 0.1360 0.2851 0.2557 0.4793 0.4821 0.7369 0.7743 0.8660 0.8130 0.9102 1.3430 1.3118 1.0005 0.9431 1.5736 0.7269 0.8205 1.5077 1.4859 2.2003 1.1974 1.4212 1.2552 1.9504 1.5131 1.4937 2.0180 2.1311 1.5641 1.6996 1.8213 1.7035 1.5595 1.7942 1.4710 1.8268 1.8107 2.0339 2.2589 2.4431 1.9702 1.8785 2.4791 2.2079 1.6625 1.6857 2.2288 15.8497 22.5951 6.3311 6.4421 6.5821 6.3603 7.0067 7.0899 6.8943 7.0242 7.4789 7.6471 9.0967 9.1760
2.5298 0.6450 7.1677 0.6699 3.9682 2.9378 1.5816 4.4861 0.2102 0.7140 5.5865 16.2681 4.3477 18.2050 22.3966 4.9909 20.8467 10.6133 95.1662 49.7028 53.0396 20.9703 2.2069 7.4708 0.2228 4.9526 11.4109 45.8779 9.3984 64.3593 16.1295 3.0415 3.0619 9.4502 34.3259 2.5135 2.4773 14.5464 71.9976 3.2822 6.2185 9.7931 18.5005 68.6668 43.2225 21.5501 9.0256 0.2120 22.5335 4.2823 10.5244 12.7782 13.2924 224.2460 27.3492 24.9954 29.9439 22.3697 36.1481 23.3263 21.2592 29.7900 13.4820 17.6565 1.0652 9.5364
0.8732 1.7885 0.5134 0.8738 0.9242 0.8248 1.7812 0.4652 4.4917 4.4955 1.1014 6.9375 3.0768 5.4378 1.8936 4.8793 6.0917 5.2453 4.4801 2.7354 0.5033 3.9776 2.9423 7.8829 10.4246 4.3744 2.3310 6.2709 7.7872 2.9652 2.6301 3.9864 2.6801 6.0001 2.5819 1.2821 4.6085 0.8821 8.9519 10.1422 6.3283 3.4499 5.6700 2.7845 3.4592 3.2457 1.3224 6.4428 1.6720 9.9455 14.3821 5.6848 21.4766 31.6581 61.2280 24.6675 86.2177 105.7389 46.7771 51.4252 47.3337 143.7607 125.0392 74.1850 91.5529 123.6346
0.7497 0.7161 0.7354 0.4064 0.2599 0.6849 0.3311 0.4749 0.5228 0.4756 0.5659 0.1838 0.5944 0.2064 0.6400 0.2766 0.4476 0.5643 0.4546 0.4160 0.6037 0.7088 0.7446 0.2977 0.7367 0.3740 0.6357 0.7019 0.3330 0.4728 0.4719 0.7057 0.5362 0.6673 0.6975 0.7499 0.3893 0.6007 0.2421 0.5271 0.4295 0.7036 0.5746 0.7000 0.2671 0.5947 0.7269 0.3639 0.6788 0.7469 0.7159 0.6496 0.2063 0.3006 0.3376 0.1834 0.3804 0.0258 0.7498 0.6280 0.5253 0.1273 0.3116 0.5771 0.3014 0.3079
0.8570 0.8346 0.8475 0.5779 0.4126 0.8130 0.4975 0.6440 0.6866 0.6446 0.7228 0.3105 0.7456 0.3422 0.7805 0.4333 0.6184 0.7215 0.6251 0.5876 0.7529 0.8296 0.8536 0.4588 0.8484 0.5444 0.7773 0.8249 0.4996 0.6421 0.6412 0.8275 0.6981 0.8004 0.8218 0.8571 0.5604 0.7505 0.3899 0.6903 0.6009 0.8260 0.7298 0.8235 0.4216 0.7459 0.8419 0.5336 0.8087 0.8551 0.8345 0.7876 0.3421 0.4622 0.5048 0.3100 0.5511 0.0503 0.8570 0.7715 0.6888 0.2259 0.4752 0.7319 0.4632 0.4708
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 6 7 7 6 6 6 6 7 6 7 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 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
1179.63292 1859.86227 2757.39272
0.99993 0.00233 0.01121 -0.00232 1.00000 -0.00054 -0.01121 0.00051 0.99994
1
0.07342 0.04657 0.03141
1.52992 0.97036 0.65451
71.64 215.17 297.87 362.88 385.58 437.99 541.60 561.96 615.02 681.69 753.95 854.95 867.43 908.51 979.39 1145.65 1213.69 1279.71 1302.67 1342.03 1380.89 1406.60 1442.65 1475.56 1483.07 1576.93 1614.14 1646.40 1680.86 1702.32 1727.10 1769.34 1788.07 1833.05 1840.29 1860.28 1879.48 1942.51 1993.98 2021.94 2066.27 2087.38 2128.81 2179.92 2204.44 2216.00 2265.36 2295.35 2312.84 2351.80 2381.65 2404.54 2700.55 2724.35 4530.59 4569.62 4617.96 4636.99 4725.93 4754.04 4770.12 4779.44 4894.94 4897.12 5451.69 5470.22
0.220573
0.229529
0.230473
0.186059
-527.391770
-527.382815
-527.381870
-527.426285
1.489686D-04
MUNgauss
RevisionA2.1
retrievium
08-Sep-2022
GDB_13 Smiles: CC1C2NN=CC2C2CN2C1=N
RHF
6-31G(d)
(6D,10F)
C1
164.106196
|X|Y|Z|
31.341505 25.674292 12.144385
21.379520
10
|36.858105|
|12.447397|36.858105|
|7.409331|12.342996|36.858105|
|6.531727|7.339100|13.081598|53.358707|
|4.576107|5.138180|8.347749|18.545959|53.358707|
|4.338808|5.159504|8.315889|11.945687|20.607480|36.858105|
|5.529404|7.512046|12.483141|11.291252|11.277577|12.651333|36.858105|
|4.487168|6.366604|7.903711|7.215412|7.182915|7.152268|12.643551|36.858105|
|4.051975|5.265840|5.345543|5.416575|5.298968|4.899939|7.268026|12.895493|36.858105|
|5.022025|7.652782|7.010149|6.281210|5.667587|4.941481|7.816458|13.112933|13.221057|53.358707|
|7.452098|12.343538|7.643382|6.861979|5.666894|4.609452|7.157673|7.764961|7.773184|18.395960|36.858105|
|6.470004|7.616564|5.218740|5.397162|4.607654|3.692384|5.174336|5.540202|6.507107|11.320141|15.204046|53.358707|
|17.605425|8.824645|6.822826|9.733304|6.468479|4.196355|4.880051|3.900300|3.427150|5.630852|5.456360|6.475855|0.500000|
|17.568433|8.775548|5.428577|6.521208|4.947467|3.512738|4.370400|3.855233|3.685042|6.165734|6.726954|9.158821|0.303174|0.500000|
|17.578309|8.740451|6.636578|8.541875|6.390418|4.559060|5.772257|4.474754|4.152086|6.495339|6.754341|8.528377|0.302792|0.300671|0.500000|
|8.924294|17.523997|8.872680|8.226728|5.989953|4.301850|5.651399|5.314851|4.490664|8.933934|8.962337|8.624385|0.212558|0.216095|0.173407|0.500000|
|5.576358|8.855529|17.462992|12.419133|9.735698|7.172555|9.013310|7.686599|5.033556|9.224940|6.445701|6.176526|0.149161|0.124944|0.136087|0.233020|0.500000|
|5.763447|6.243757|9.132420|25.952274|13.248594|6.444762|5.964408|4.380018|3.399731|5.410916|4.314230|4.748911|0.191318|0.123671|0.145418|0.160152|0.225010|0.500000|
|3.520550|4.046280|5.716481|8.126748|12.788537|17.738907|8.223505|6.064345|4.496388|5.760212|3.833280|4.365328|0.094762|0.082265|0.103628|0.097124|0.147948|0.135447|0.500000|
|5.984642|7.097846|8.829606|9.596432|9.213769|9.001497|17.467000|8.905070|7.086227|9.435128|7.269548|7.768638|0.140063|0.130853|0.194262|0.142805|0.175387|0.143646|0.189567|0.500000|
|3.771098|5.176968|6.608228|6.508155|6.788742|6.577187|8.652009|17.671285|8.619584|12.158830|5.763119|5.961898|0.094992|0.091785|0.102215|0.130578|0.208324|0.115200|0.165200|0.172760|0.500000|
|3.338613|4.186748|4.244406|4.514567|4.499851|4.057839|5.347172|8.596018|17.717218|12.136586|5.748026|7.076592|0.080560|0.086665|0.093833|0.105026|0.116766|0.081177|0.108085|0.142170|0.209069|0.500000|
|4.154001|4.992559|4.891381|5.228179|5.104613|4.657653|6.708103|8.628746|17.712762|12.049262|7.284277|9.424262|0.096064|0.105539|0.124479|0.114764|0.121016|0.090299|0.119819|0.213961|0.170023|0.291909|0.500000|
|7.642524|7.413009|4.856986|5.310097|4.422086|3.414844|4.554459|4.510498|4.929916|8.199869|10.153790|25.899603|0.149469|0.253117|0.202047|0.174734|0.115616|0.096845|0.082247|0.141521|0.102738|0.113758|0.147412|0.500000|
527.110833
-2706.395360
986.680347
-72.409055
-1265.013235
737.400889
-527.612346
2.000951
406BFFFFFFFFFFFB
41AB9A1CC9FFFFFD
414412FDAA2E8BA1
40E5BCA000000000
C01BFFFFFFFFFFFC
4190B86FF3FFFFFF