Version2.5
2022-11-16T09:08:52Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
04-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: C=C1NC(=N)NC=NC(=C)C1=C
RHF
6-31G(d)
(6D,7F)
C=C1NC(=N)NC=NC(=C)C1=C
C1[X(C8H10N4)]
60
C1
200
C=C1NC(=N)NC=NC(=C)C1=C
N=C1NC=NC(=C)C(=C)C(=C)N1
C=C1NC(=N)NC=NC(=C)C1=C
InChIKey=OXUHTIFEJVAAIV-UHFFFAOYSA-N
InChI=1S/C8H10N4/c1-5-6(2)10-4-11-8(9)12-7(5)3/h4H,1-3H2,(H3,9,10,11,12)
InChI=1/C8H10N4/c1-5-6(2)10-4-11-8(9)12-7(5)3/h4H,1-3H2,(H3,9,10,11,12)/f/h9,11-12H
C=C1NC(=N)NC=NC(=C)C1=C
C01[X(C8H10N4)]
60
C1
200
C=C1NC(=N)NC=NC(=C)C1=C
N[C@H]1NCN[C@H]([C@@H]([C@@H](N1)C)C)C
C[C@@H]1NCN[C@H](N)N[C@@H](C)[C@H]1C
InChIKey=HDGWYEYWCIILHU-XAMCCFCMSA-N
InChI=1S/C8H20N4/c1-5-6(2)10-4-11-8(9)12-7(5)3/h5-8,10-12H,4,9H2,1-3H3/t5-,6-,7-,8-/m0/s1
InChI=1/C8H20N4/c1-5-6(2)10-4-11-8(9)12-7(5)3/h5-8,10-12H,4,9H2,1-3H3/t5-,6-,7-,8-/m0/s1
5.257922292115D+02
-2.612694436227D+03
691.6840713384
-526.4677269
1-A
1752.4580
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|
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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|
0.13051 0.14763 0.18993 0.20546 0.22592 0.26334 0.27026 0.27755 0.29133 0.29824 0.30430 0.31325 0.32020 0.33206 0.33422 0.41917 0.43350 0.45435 0.46976 0.48433 0.49977 0.52723 0.55679 0.58046 0.59949 0.60231 0.64113 0.70416 0.70844 0.73842 0.76509 0.77048 0.77479 0.81026 0.82909 0.83592 0.84742 0.85533 0.86631 0.87341 0.88636 0.91581 0.92164 0.93112 0.94324 0.95502 0.97219 0.99227 1.02070 1.03004 1.05079 1.07798 1.09625 1.10547 1.10876 1.12106 1.13192 1.14318 1.15429 1.18361 1.18664 1.20350 1.21548 1.22034 1.22381 1.23541 1.24143 1.25237 1.28206 1.29451 1.34477 1.35663 1.37142 1.38307 1.44897 1.48567 1.50028 1.53123 1.53714 1.56126 1.60645 1.63912 1.65774 1.68626 1.74830 1.78810 1.80796 1.82255 1.83445 1.91068 1.94998 1.95539 1.97661 1.97903 2.00518 2.03064 2.06273 2.08721 2.10884 2.13664 2.17622 2.20343 2.20772 2.25560 2.25982 2.28164 2.29543 2.32815 2.34276 2.37643 2.42230 2.46182 2.48021 2.48637 2.54968 2.58180 2.60294 2.63974 2.65526 2.66548 2.69670 2.71359 2.72105 2.76166 2.78681 2.80317 2.84220 2.85783 2.91380 2.94467 2.95925 2.98556 3.01879 3.03503 3.05663 3.12803 3.15238 3.24952 3.28460 3.37852 3.41981 3.43295 3.46161 3.55398 3.68335 4.31815 4.39872 4.44686 4.51766 4.57031 4.58482 4.60231 4.70098 4.75291 4.86848 4.93247 5.08957
12.23822
0.3645 0.5477 1.7675
1.8860
|XX|YY|ZZ|XY|XZ|YZ|
-66.8518 -69.3586 -71.9702 -8.8011 11.8636 2.5716
|XX|YY|ZZ|XY|XZ|YZ|
2.5418 0.0349 -2.5767 -8.8011 11.8636 2.5716
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
10.9717 9.3080 8.6325 4.9688 -14.4611 22.4861 -0.3903 1.3180 -0.7684 -5.3572
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1078.2542 -751.1418 -407.3037 -77.0769 78.6935 -14.8170 25.6831 42.3774 -12.0402 -322.8075 -288.8517 -187.4614 15.1130 11.6329 -18.1894
0
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162.09055
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|
49.1236 82.9463 123.4936 133.3891 224.3166 267.6364 327.8008 350.8534 360.7143 454.9528 477.4579 492.4718 504.9062 543.3002 612.1618 676.6069 712.0634 748.3806 768.0045 811.7830 823.5374 858.1138 861.7016 877.4246 903.5765 952.8238 1004.2515 1029.4605 1038.7251 1085.2851 1093.7458 1102.4643 1110.0056 1222.7071 1272.4737 1302.4527 1365.5773 1438.6015 1539.5665 1551.6566 1569.4951 1585.0368 1606.1834 1617.7404 1651.5455 1857.4271 1861.7985 1879.6024 1897.9326 1954.6948 3336.2192 3343.5995 3350.4013 3353.5499 3427.7347 3436.5600 3441.3848 3779.0776 3846.9415 3863.6394
5.2277 3.9194 4.5187 4.0662 3.7311 6.1530 2.6245 3.4193 2.6952 1.6939 3.2523 1.9819 1.8760 2.1441 3.7122 2.9200 4.4050 2.8115 2.7362 1.5220 1.7378 1.4830 1.2580 1.7773 2.8945 2.5640 2.7572 1.4995 1.9305 1.3858 1.5216 1.4273 1.8278 1.9400 1.7939 2.1015 2.5090 3.1892 2.0558 1.3359 1.2859 1.1976 1.5688 1.6567 1.5032 5.0354 5.6761 5.5653 5.1834 8.2053 1.0913 1.0623 1.0621 1.0632 1.1175 1.1183 1.1189 1.0767 1.0762 1.0778
0.0074 0.0159 0.0406 0.0426 0.1106 0.2597 0.1662 0.2480 0.2066 0.2066 0.4368 0.2832 0.2818 0.3729 0.8196 0.7876 1.3159 0.9278 0.9509 0.5910 0.6944 0.6434 0.5503 0.8062 1.3923 1.3715 1.6383 0.9363 1.2272 0.9617 1.0724 1.0221 1.3269 1.7088 1.7114 2.1004 2.7566 3.8888 2.8710 1.8950 1.8663 1.7728 2.3846 2.5546 2.4158 10.2355 11.5922 11.5843 11.0008 18.4715 7.1568 6.9971 7.0242 7.0449 7.7360 7.7812 7.8077 9.0599 9.3834 9.4796
0.6689 0.9039 0.7871 0.6156 1.8459 5.2488 1.7303 5.6689 2.8265 49.1381 45.0804 147.3783 20.8175 26.1373 4.7377 7.1798 26.9863 25.3133 12.9993 9.6913 12.4833 76.8735 23.1016 22.9406 5.1430 26.0056 6.0859 22.5893 35.7397 47.9825 11.0648 11.1115 31.5371 199.6568 65.5904 47.5920 65.3958 53.3420 198.0467 45.4399 21.8402 9.7824 15.4887 42.8731 33.7354 22.4851 20.3995 74.1379 825.7081 403.5164 48.0780 7.3987 4.1753 3.2260 10.2414 8.8922 6.2329 2.9050 52.6453 52.5719
6.9166 1.3052 5.3069 5.3367 4.6996 3.5840 6.0079 6.4754 3.5534 1.3899 3.7836 2.6844 2.0296 2.2097 5.3120 7.7111 8.1429 13.2627 2.0000 0.9789 6.1341 2.8469 12.4406 5.6935 2.9100 2.1526 1.9535 2.0674 3.5624 1.9378 1.1095 6.6605 3.0253 1.3553 1.8775 1.3257 4.8683 4.7835 11.6822 41.0405 0.6523 44.6611 7.1050 15.8331 7.5471 31.3558 80.3048 71.0154 23.1185 72.1762 128.6361 72.7404 91.1926 97.9313 64.9156 76.0449 72.2967 128.9152 51.5695 87.8708
0.7284 0.7255 0.7465 0.7147 0.7446 0.6795 0.7448 0.7153 0.5987 0.7372 0.6409 0.5677 0.4636 0.7322 0.2753 0.1627 0.5035 0.0995 0.5034 0.7439 0.7268 0.5855 0.3755 0.3387 0.7330 0.6633 0.7118 0.5957 0.7336 0.6818 0.3468 0.7250 0.6923 0.5668 0.7325 0.7037 0.7355 0.7202 0.6636 0.6633 0.7256 0.1555 0.2992 0.7472 0.3586 0.7194 0.1010 0.2225 0.2333 0.1547 0.3188 0.1284 0.1404 0.0917 0.7424 0.7493 0.7458 0.3383 0.2318 0.2488
0.8428 0.8409 0.8548 0.8336 0.8536 0.8092 0.8537 0.8340 0.7490 0.8487 0.7812 0.7243 0.6335 0.8454 0.4318 0.2798 0.6698 0.1810 0.6696 0.8531 0.8418 0.7386 0.5460 0.5060 0.8460 0.7976 0.8316 0.7466 0.8463 0.8108 0.5150 0.8406 0.8182 0.7235 0.8456 0.8261 0.8476 0.8373 0.7978 0.7976 0.8410 0.2692 0.4606 0.8553 0.5279 0.8368 0.1835 0.3640 0.3784 0.2679 0.4834 0.2276 0.2462 0.1680 0.8522 0.8567 0.8544 0.5056 0.3763 0.3984
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 7 6 7 7 6 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 14.00307 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
1358.66353 1920.36099 2383.29546
0.99919 -0.03309 0.02298 0.03195 0.99833 0.04814 -0.02454 -0.04737 0.99858
1
0.06375 0.04510 0.03634
1.32832 0.93979 0.75725
70.68 119.34 177.68 191.92 322.74 385.07 471.63 504.80 518.99 654.58 686.96 708.56 726.45 781.69 880.76 973.49 1024.50 1076.75 1104.99 1167.97 1184.89 1234.63 1239.80 1262.42 1300.05 1370.90 1444.89 1481.16 1494.49 1561.48 1573.66 1586.20 1597.05 1759.20 1830.81 1873.94 1964.76 2069.83 2215.09 2232.49 2258.15 2280.51 2310.94 2327.57 2376.21 2672.42 2678.71 2704.33 2730.70 2812.37 4800.08 4810.69 4820.48 4825.01 4931.75 4944.44 4951.39 5437.25 5534.89 5558.92
0.190949
0.201256
0.202201
0.154774
-526.276778
-526.266470
-526.265526
-526.312953
1.590709D-04
MUNgauss
RevisionA2.1
retrievium
16-Nov-2022
GDB_13 Smiles: C=C1NC(=N)NC=NC(=C)C1=C
RHF
6-31G(d)
(6D,10F)
C1
162.090546
|X|Y|Z|
23.828586 29.542960 17.659600
23.165644
8
|36.858105|
|14.445178|36.858105|
|7.986952|13.365938|53.358707|
|5.670261|7.614846|19.001503|36.858105|
|4.281741|5.261803|11.422861|15.119880|53.358707|
|5.396537|6.651829|11.001014|13.541739|11.026440|53.358707|
|5.108743|6.252308|8.375979|7.489588|7.251467|18.732796|36.858105|
|5.009414|6.430834|7.777158|6.006059|6.109474|10.729355|15.254797|53.358707|
|5.266968|7.622934|8.927763|6.011377|6.212258|8.539894|8.022195|18.396096|36.858105|
|3.965618|5.305035|6.972535|4.910836|5.624385|6.601831|5.700745|10.868863|14.410833|36.858105|
|7.659126|12.802725|10.573690|5.751130|5.887723|7.456465|6.084004|10.598182|12.764461|7.688137|36.858105|
|6.148822|7.703281|7.289931|4.164042|4.622055|5.409521|4.370925|7.382396|7.700501|6.167279|14.403631|36.858105|
|17.736391|9.135612|9.912819|5.537540|5.941667|7.000577|4.529047|5.705075|4.250720|3.372135|5.502821|4.617242|0.500000|
|17.739249|9.131191|7.692199|4.406029|4.742730|6.029862|4.527719|6.334210|4.829615|3.698641|6.962674|6.392543|0.287330|0.500000|
|6.315788|9.161653|26.010153|9.645832|10.798060|8.073508|4.792526|6.338414|5.613032|4.841387|6.626104|5.058670|0.165842|0.133159|0.500000|
|3.673497|4.349570|8.279576|10.125318|25.900694|10.653813|5.260688|5.853271|4.147455|3.840808|3.759885|3.011115|0.103877|0.085821|0.156965|0.500000|
|4.457746|5.052190|8.205764|9.459511|10.210375|26.049273|9.518250|8.122677|4.794082|3.977282|4.264842|3.296758|0.124147|0.104896|0.133804|0.231798|0.500000|
|4.313804|4.811607|6.387639|5.622356|6.014727|12.803306|17.658169|13.064140|5.739377|4.504300|4.669037|3.638705|0.110258|0.110655|0.106382|0.126879|0.243733|0.500000|
|3.357678|4.255932|5.807134|4.399990|5.257824|6.183634|5.434102|9.850420|9.113599|17.729761|5.507519|4.635144|0.081735|0.087718|0.112073|0.104210|0.107658|0.125208|0.500000|
|3.730210|4.907152|6.488127|4.339635|5.174575|5.502582|4.437567|7.705220|9.127355|17.750511|7.023988|6.410670|0.088744|0.097247|0.133472|0.096514|0.094370|0.101047|0.287441|0.500000|
|4.616246|5.512784|5.833329|3.570424|4.091338|4.749893|3.943211|6.847765|7.022027|6.408186|9.101321|17.734054|0.102302|0.135030|0.114546|0.075759|0.082163|0.093572|0.135867|0.192853|0.500000|
|6.407709|7.013759|6.706904|3.764977|4.275518|4.803132|3.720868|5.872604|5.507845|4.632021|9.096456|17.718142|0.135131|0.194945|0.133069|0.077029|0.083200|0.088532|0.102651|0.135852|0.288304|0.500000|
525.791922
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940.386560
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691.684121
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2.001285
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409307FFFFFFFFFF
C010000000000000
41408E7000000000