Version2.5
2023-01-03T13:40:48Z
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: CC1=C(C)N2C=NC(=N)CC2=N1
RHF
6-31G(d)
(6D,7F)
CC1=C(C)N2C=NC(=N)CC2=N1
C1[X(C8H10N4)]
60
C1
200
CC1=C(C)N2C=NC(=N)CC2=N1
N=C1N=Cn2c(C1)nc(c2C)C
Cc1nc2CC(=N)N=Cn2c1C
InChIKey=RFKGMCHIQVWICM-UHFFFAOYSA-N
InChI=1S/C8H10N4/c1-5-6(2)12-4-10-7(9)3-8(12)11-5/h4,9H,3H2,1-2H3
InChI=1/C8H10N4/c1-5-6(2)12-4-10-7(9)3-8(12)11-5/h4,9H,3H2,1-2H3
CC1=C(C)N2C=NC(=N)CC2=N1
C01[X(C8H10N4)]
60
C1
200
CC1=C(C)N2C=NC(=N)CC2=N1
N[C@@H]1NC[N@@]2[C@@H](C1)N[C@H]([C@@H]2C)C
C[C@@H]1N[C@@H]2C[C@H](N)NCN2[C@H]1C
InChIKey=RRUCBPHFRVHBSN-HSNKUXOKSA-N
InChI=1S/C8H18N4/c1-5-6(2)12-4-10-7(9)3-8(12)11-5/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6-,7+,8-/m0/s1
InChI=1/C8H18N4/c1-5-6(2)12-4-10-7(9)3-8(12)11-5/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6-,7+,8-/m0/s1
5.259627495664D+02
-2.595123722997D+03
683.2245212073
-526.5554634
1-A
2126.1239
43
157
200
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.64237 -15.57542 -15.55236 -15.54096 -11.35546 -11.31608 -11.31506 -11.27641 -11.26092 -11.25183 -11.25168 -11.22648 -1.38931 -1.29425 -1.22282 -1.16878 -1.09516 -1.02514 -0.99617 -0.94572 -0.89168 -0.82761 -0.79039 -0.74004 -0.70927 -0.67541 -0.67183 -0.62852 -0.61204 -0.61170 -0.57940 -0.57936 -0.56884 -0.55597 -0.55448 -0.53729 -0.52786 -0.45291 -0.44006 -0.42717 -0.42494 -0.37217 -0.31821
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.08883 0.19358 0.21483 0.22009 0.25224 0.25866 0.26208 0.27633 0.28965 0.29435 0.30960 0.33140 0.34705 0.37459 0.37537 0.37785 0.38961 0.40162 0.44914 0.45782 0.50377 0.50582 0.52150 0.55278 0.61653 0.65720 0.67058 0.68941 0.70827 0.72197 0.73565 0.76508 0.77404 0.78314 0.80094 0.81481 0.82153 0.83189 0.84455 0.85083 0.88851 0.89491 0.91166 0.95200 0.96199 0.98519 0.99248 1.02247 1.02583 1.04855 1.04975 1.05571 1.08242 1.09311 1.09670 1.11007 1.11538 1.13148 1.13468 1.15874 1.16265 1.17376 1.19166 1.20952 1.21343 1.22261 1.23745 1.24759 1.25700 1.28319 1.34803 1.35620 1.37244 1.43271 1.45217 1.46903 1.53162 1.54931 1.57701 1.60066 1.64256 1.65417 1.67590 1.70073 1.72999 1.75147 1.76016 1.79230 1.82922 1.85772 1.94111 1.98270 1.98428 2.04647 2.06377 2.06649 2.08166 2.10644 2.11412 2.13057 2.18005 2.19095 2.22665 2.24444 2.25349 2.27469 2.32537 2.36163 2.42015 2.44448 2.46911 2.47576 2.49110 2.51213 2.54394 2.54658 2.60381 2.60702 2.60932 2.61590 2.67695 2.68399 2.72049 2.74143 2.78536 2.78916 2.80914 2.83657 2.88461 2.89560 2.91942 2.97265 3.00526 3.02251 3.04601 3.09806 3.12585 3.16089 3.23940 3.30381 3.39219 3.47333 3.55815 3.62987 3.78020 4.30947 4.45321 4.50473 4.56293 4.59383 4.65492 4.66573 4.74955 4.77694 4.86651 5.01404 5.11498
11.07603
3.3627 3.1730 -0.0093
4.6234
|XX|YY|ZZ|XY|XZ|YZ|
-77.3954 -71.0699 -70.7050 1.3384 0.0284 0.0172
|XX|YY|ZZ|XY|XZ|YZ|
-4.3386 1.9869 2.3518 1.3384 0.0284 0.0172
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
59.4231 19.1581 -0.0251 5.8051 19.3758 -0.0249 -2.5229 -1.2622 -0.0164 -0.0781
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2157.8884 -690.0441 -87.2284 -111.9234 0.0905 25.2801 -0.0461 0.0527 0.0407 -487.7213 -369.2969 -123.8648 0.2886 0.0267 0.3943
1
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-52.2232 102.6713 124.6578 165.7741 180.5442 237.2911 254.5077 290.8095 358.9185 431.3064 437.1479 491.7099 553.7277 620.6252 645.1814 715.0136 725.0264 739.6985 752.6371 839.2101 934.2568 987.4910 1043.1910 1070.5887 1082.7013 1111.1914 1160.4431 1162.4464 1179.1018 1188.3602 1252.0105 1323.6327 1340.8367 1434.2475 1440.2560 1455.8390 1490.1928 1566.8556 1573.5953 1576.0689 1591.1999 1602.4740 1621.4162 1628.2832 1636.5060 1641.6015 1788.0730 1839.4106 1889.8534 1925.0349 3199.1128 3214.5709 3246.3858 3248.1742 3270.7596 3285.6216 3290.2974 3311.1464 3396.0209 3738.9683
3.4533 4.0824 1.0317 2.9762 1.0192 3.5520 4.6928 2.5727 3.3213 6.0781 3.0771 4.3728 4.5348 4.5152 2.4567 4.5771 4.7840 4.8972 4.9841 5.1034 2.7352 5.1125 1.7078 1.5508 1.7442 1.4798 2.3692 1.3985 1.5267 2.1985 2.8738 1.1380 4.1965 2.8354 1.6057 2.4502 3.4992 1.9085 1.8245 1.4582 1.8017 1.2502 1.0442 1.0418 1.0786 1.0820 9.7353 8.5571 8.4719 10.7377 1.0412 1.0371 1.1032 1.0622 1.1027 1.1037 1.1027 1.0966 1.0944 1.0749
0.0055 0.0254 0.0094 0.0482 0.0196 0.1178 0.1791 0.1282 0.2521 0.6662 0.3465 0.6229 0.8192 1.0247 0.6025 1.3787 1.4817 1.5787 1.6635 2.1176 1.4066 2.9373 1.0950 1.0472 1.2047 1.0765 1.8798 1.1134 1.2506 1.8293 2.6541 1.1747 4.4451 3.4364 1.9625 3.0598 4.5782 2.7605 2.6618 2.1342 2.6877 1.8916 1.6174 1.6275 1.7020 1.7179 18.3387 17.0582 17.8273 23.4443 6.2784 6.3140 6.8502 6.6029 6.9505 7.0201 7.0334 7.0836 7.4364 8.8536
3.3408 0.0174 0.1285 3.8352 0.0002 0.0473 2.7439 0.1481 0.2958 6.1082 3.7266 1.3411 3.8223 1.6060 0.5188 0.0056 0.8130 2.8520 3.4978 24.9480 1.2261 62.7435 85.2806 19.3506 33.6439 10.5581 2.7373 0.4452 0.2716 25.4985 48.3779 0.0402 39.9418 3.5252 89.4388 369.0657 33.7511 114.4071 105.8814 25.8103 102.4655 36.0677 1.4834 9.3218 5.7458 8.7194 77.1839 2.8937 592.8883 135.8284 39.5773 31.8141 27.4930 2.3410 22.9340 1.7375 26.4322 23.3603 13.8327 5.9424
1.0928 0.2328 0.2255 0.0632 0.2195 1.8680 0.5687 0.9138 0.9561 5.7687 0.0428 9.9266 0.2710 3.7890 10.3232 7.5984 7.5099 5.0562 2.6039 3.9145 3.9795 3.8138 1.9274 1.6012 4.0779 3.2363 6.9270 2.0846 0.0442 16.5343 12.2651 2.4064 6.5961 4.5237 5.9679 13.4630 5.9463 35.1226 19.9449 14.7573 12.3637 9.9866 10.4456 27.3181 23.8736 21.4275 41.6702 13.0100 199.8230 115.3158 125.2089 196.5356 87.4741 113.5425 102.9805 68.7083 50.5234 94.6793 69.1754 155.0402
0.7500 0.7500 0.7500 0.7499 0.7500 0.7315 0.7500 0.7409 0.7499 0.2415 0.7421 0.3443 0.1062 0.5286 0.7499 0.7500 0.1412 0.6666 0.7499 0.3420 0.2974 0.1282 0.7500 0.7496 0.5829 0.7500 0.5009 0.7500 0.7499 0.3264 0.7028 0.7500 0.7079 0.4057 0.6260 0.2895 0.4834 0.2483 0.7498 0.5246 0.7325 0.7240 0.7500 0.7500 0.7008 0.6462 0.2190 0.7486 0.2356 0.3419 0.0516 0.0303 0.7500 0.0660 0.7500 0.7492 0.7114 0.6163 0.3220 0.3349
0.8571 0.8571 0.8571 0.8571 0.8571 0.8449 0.8571 0.8512 0.8571 0.3890 0.8519 0.5122 0.1921 0.6916 0.8571 0.8571 0.2474 0.8000 0.8571 0.5097 0.4585 0.2272 0.8571 0.8569 0.7365 0.8571 0.6675 0.8571 0.8571 0.4922 0.8255 0.8571 0.8290 0.5772 0.7700 0.4491 0.6517 0.3979 0.8570 0.6881 0.8456 0.8399 0.8571 0.8571 0.8241 0.7851 0.3593 0.8562 0.3814 0.5096 0.0981 0.0588 0.8571 0.1239 0.8571 0.8566 0.8314 0.7626 0.4871 0.5017
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
6 6 6 6 7 6 7 6 7 6 6 7 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
805.13138 2687.77944 3459.92409
0.99994 0.01129 0.00004 -0.01129 0.99994 0.00006 -0.00004 -0.00006 1.00000
1
0.10758 0.03223 0.02503
2.24155 0.67146 0.52161
147.72 179.35 238.51 259.76 341.41 366.18 418.41 516.40 620.55 628.96 707.46 796.69 892.94 928.27 1028.75 1043.15 1064.26 1082.88 1207.44 1344.19 1420.78 1500.92 1540.34 1557.77 1598.76 1669.62 1672.50 1696.46 1709.79 1801.36 1904.41 1929.16 2063.56 2072.21 2094.63 2144.06 2254.36 2264.05 2267.61 2289.38 2305.60 2332.86 2342.74 2354.57 2361.90 2572.64 2646.50 2719.08 2769.70 4602.81 4625.05 4670.83 4673.40 4705.89 4727.28 4734.00 4764.00 4886.12 5379.54
0.192288
0.201603
0.202547
0.157524
-526.363175
-526.353861
-526.352917
-526.397940
1.510079D-04
MUNgauss
RevisionA2.1
retrievium
03-Jan-2023
GDB_13 Smiles: CC1=C(C)N2C=NC(=N)CC2=N1
RHF
6-31G(d)
(6D,10F)
C1
162.090546
|X|Y|Z|
39.312376 22.620539 8.302476
19.472122
9
|36.858105|
|12.738998|36.858105|
|7.398006|14.151967|36.858105|
|5.724108|7.306160|12.743957|36.858105|
|5.219397|8.770075|13.599908|7.508022|53.358707|
|3.823859|5.399113|7.543913|6.126609|18.852747|36.858105|
|3.190772|4.254046|5.192403|4.362665|11.087188|15.148696|53.358707|
|3.158670|4.170842|4.589260|3.664921|9.398975|8.235542|18.359580|36.858105|
|2.643300|3.303223|3.527067|2.963754|6.467686|5.527281|11.180794|15.234438|53.358707|
|3.843586|5.279362|5.237590|3.828332|10.528774|6.745792|10.167023|12.502473|10.860999|36.858105|
|5.379424|8.933383|8.579283|5.216301|18.998316|7.937788|9.152696|7.562818|7.071357|12.742839|36.858105|
|7.641287|13.691655|8.459082|5.109144|11.844233|5.466861|6.344586|5.069018|5.352937|7.603211|14.927115|53.358707|
|17.560543|8.941726|5.835814|4.689104|6.167425|3.438588|4.017662|2.979092|3.447940|3.644834|4.863908|9.299797|0.500000|
|17.560395|8.941793|5.835256|4.688156|6.167414|3.438199|4.017013|2.978513|3.446839|3.645471|4.864385|9.301869|0.302505|0.500000|
|17.589379|8.862403|6.892148|6.365117|6.371282|3.602044|4.050852|2.855233|3.285753|3.309248|4.449827|7.617060|0.301073|0.301076|0.500000|
|4.689118|5.768482|8.858015|17.533626|9.019139|6.062135|5.960275|3.586846|3.991817|3.612855|4.676874|6.024200|0.107383|0.114881|0.142370|0.500000|
|4.689211|5.768800|8.858292|17.533540|9.019584|6.064117|5.962729|3.588289|3.993977|3.612790|4.677167|6.024536|0.114908|0.107371|0.142355|0.301114|0.500000|
|6.397430|6.846362|8.979490|17.617733|7.593027|4.582669|4.793232|3.096889|3.506222|3.308840|4.395721|6.312761|0.142693|0.142651|0.227497|0.302567|0.302573|0.500000|
|3.575958|4.774257|6.920111|6.869013|12.490218|17.720336|12.856142|5.777122|5.985391|4.888263|5.720421|6.081333|0.088947|0.088941|0.097601|0.201785|0.201802|0.137330|0.500000|
|2.421084|2.980343|3.261129|2.848549|5.833720|5.308122|11.088195|10.274595|25.788872|5.849793|4.357029|4.622100|0.064285|0.064263|0.062515|0.079472|0.079522|0.068616|0.123377|0.500000|
|3.615418|4.713684|4.495957|3.399367|8.157554|5.319088|7.968264|8.919501|9.701261|17.585845|8.981166|9.131331|0.099476|0.094568|0.086279|0.087467|0.091341|0.083644|0.114272|0.147286|0.500000|
|3.614622|4.713796|4.499373|3.402154|8.168822|5.328064|7.980623|8.920699|9.685492|17.583790|8.982715|9.122998|0.094493|0.099472|0.086285|0.091444|0.087528|0.083692|0.114452|0.147197|0.304772|0.500000|
525.962558
-2595.123785
931.071015
-71.689821
-1209.780034
683.224570
-526.555463
2.001127
4038000000000009
41B228F2AF000001
414B075D4BE82FA2
40A049FFFFFFFFFF
C014000000000000
41677DD9BFFFFFFF