Version2.5
2023-01-07T11:43:43Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
29-Dec-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)C2C3CN3C(=N)C12
RHF
6-31G(d)
(6D,7F)
C=C1NC(=N)C2C3CN3C(=N)C12
C1[X(C8H10N4)]
60
C1
200
C=C1NC(=N)C2C3CN3C(=N)C12
N=C1NC(=C)C2C1C1CN1C2=N
C=C1NC(=N)C2C3CN3C(=N)C12
InChIKey=WWBFRXJTRKMWDT-UHFFFAOYSA-N
InChI=1S/C8H10N4/c1-3-5-6(7(9)11-3)4-2-12(4)8(5)10/h4-6,10H,1-2H2,(H2,9,11)
InChI=1/C8H10N4/c1-3-5-6(7(9)11-3)4-2-12(4)8(5)10/h4-6,10H,1-2H2,(H2,9,11)/f/h9,11H
C=C1NC(=N)C2C3CN3C(=N)C12
C01[X(C8H10N4)]
60
C1
200
C=C1NC(=N)C2C3CN3C(=N)C12
C[C@@H]1N[C@H]([C@@H]2[C@H]1[C@@H](N)[N@]1[C@@H]2C1)N
C[C@@H]1N[C@@H](N)[C@H]2[C@H]3CN3[C@H](N)[C@@H]12
InChIKey=XQDKDCAOSJIUPT-XKJAGLSUSA-N
InChI=1S/C8H16N4/c1-3-5-6(7(9)11-3)4-2-12(4)8(5)10/h3-8,11H,2,9-10H2,1H3/t3-,4+,5-,6-,7+,8-,12+/m0/s1
InChI=1/C8H16N4/c1-3-5-6(7(9)11-3)4-2-12(4)8(5)10/h3-8,11H,2,9-10H2,1H3/t3-,4+,5-,6-,7+,8-,12+/m0/s1
5.259590055799D+02
-2.650436878707D+03
710.6703762258
-526.4879078
1-A
1676.2607
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|
-15.60762 -15.58023 -15.54423 -15.53265 -11.32649 -11.31432 -11.29343 -11.27978 -11.27503 -11.25765 -11.25699 -11.21183 -1.33872 -1.30955 -1.21252 -1.18919 -1.08871 -1.03384 -0.96992 -0.90544 -0.86072 -0.81841 -0.78969 -0.75345 -0.72757 -0.69967 -0.67623 -0.64905 -0.61204 -0.60773 -0.58573 -0.56776 -0.55771 -0.55133 -0.52563 -0.51378 -0.48949 -0.43751 -0.42995 -0.41796 -0.41011 -0.38919 -0.32051
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.15715 0.18302 0.20070 0.22017 0.24819 0.25513 0.27122 0.28169 0.28613 0.29783 0.30903 0.31636 0.32913 0.33640 0.34183 0.37518 0.41035 0.43748 0.44888 0.48018 0.50217 0.51623 0.52190 0.55093 0.59054 0.63384 0.66311 0.70484 0.72565 0.74320 0.75441 0.77702 0.78922 0.79965 0.80718 0.82041 0.82816 0.84897 0.86155 0.87746 0.89293 0.89596 0.91782 0.92145 0.93838 0.97193 0.99317 0.99996 1.02059 1.03368 1.04006 1.06833 1.07903 1.09246 1.11660 1.12325 1.13176 1.14454 1.15606 1.16216 1.16816 1.18063 1.19127 1.20583 1.21765 1.23034 1.24657 1.25696 1.27028 1.31587 1.33586 1.37836 1.37862 1.40348 1.45127 1.45375 1.50119 1.55215 1.60641 1.62347 1.67197 1.71431 1.73249 1.75180 1.81080 1.85261 1.87644 1.90634 1.93072 1.96300 1.97497 1.99182 2.01609 2.05852 2.06889 2.07827 2.09057 2.12460 2.13078 2.16747 2.19162 2.20129 2.23187 2.27514 2.28999 2.30352 2.34472 2.35226 2.38169 2.40349 2.41353 2.44161 2.50132 2.51111 2.53689 2.57587 2.58629 2.62871 2.63698 2.69672 2.70232 2.75574 2.76887 2.80654 2.82005 2.86622 2.87523 2.89167 2.91107 2.93263 2.96630 2.98689 3.02302 3.04439 3.06864 3.08032 3.13106 3.17419 3.19649 3.26539 3.27977 3.36495 3.43867 3.52270 3.54136 4.35747 4.36422 4.50836 4.55847 4.61534 4.64299 4.74940 4.79777 4.88487 4.98490 5.04152 5.23107
12.99769
-1.5825 0.8391 -1.6560
2.4394
|XX|YY|ZZ|XY|XZ|YZ|
-76.9787 -71.9684 -66.9717 -9.9349 1.9806 -1.3712
|XX|YY|ZZ|XY|XZ|YZ|
-5.0058 0.0045 5.0012 -9.9349 1.9806 -1.3712
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-8.1878 -1.3780 -0.6676 -5.0522 21.2479 -24.6913 -2.4820 -4.4303 -9.8320 1.9279
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1065.7823 -812.7623 -238.2800 -109.2168 30.0561 -16.7037 -17.7075 0.4580 7.7872 -375.3336 -239.3362 -171.0297 -10.6031 7.2546 -12.6335
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|
59.0819 105.7815 161.5175 190.2674 259.1536 346.5929 411.8806 435.6171 476.5306 510.0707 585.5194 604.2932 671.6542 692.5092 715.6059 735.3394 802.3437 837.2638 872.8770 924.6880 949.9431 957.2701 979.3054 1001.4594 1009.6335 1041.3688 1055.4223 1093.2839 1135.1950 1144.0830 1172.9763 1231.3518 1233.5241 1250.8090 1300.1055 1368.5353 1377.2265 1386.8952 1393.0549 1442.4585 1464.6487 1486.7536 1505.2054 1522.4356 1541.2139 1610.3008 1674.3385 1896.4947 1931.6933 1958.0370 3280.4890 3295.7745 3323.6903 3342.6208 3377.0241 3410.2066 3440.8852 3719.4498 3731.0671 3874.2630
4.7295 6.5723 4.5089 4.0821 3.6097 3.1397 3.4052 3.6385 1.3263 2.1452 3.6827 3.6108 6.1695 4.5011 4.4171 3.8362 1.1683 3.3436 3.1182 3.1239 1.3938 3.8304 1.4287 2.8685 2.3850 1.6780 1.5423 1.9165 2.0398 1.7366 1.5220 1.4785 1.4870 1.3145 1.5101 2.2401 1.7649 1.4089 1.5599 1.7384 1.9353 2.4778 1.6029 2.8429 2.0122 1.3036 1.2361 5.7508 8.3035 10.6901 1.0879 1.0875 1.0546 1.0651 1.0943 1.1196 1.1150 1.0760 1.0753 1.0791
0.0097 0.0433 0.0693 0.0871 0.1428 0.2222 0.3404 0.4068 0.1775 0.3288 0.7439 0.7769 1.6398 1.2718 1.3327 1.2222 0.4431 1.3810 1.3998 1.5738 0.7411 2.0680 0.8073 1.6950 1.4324 1.0721 1.0122 1.3496 1.5487 1.3392 1.2338 1.3208 1.3331 1.2117 1.5039 2.4719 1.9724 1.5967 1.7835 2.1312 2.4460 3.2270 2.1396 3.8823 2.8161 1.9916 2.0416 12.1865 18.2553 24.1476 6.8978 6.9596 6.8642 7.0116 7.3526 7.6711 7.7783 8.7705 8.8195 9.5427
2.1979 0.1502 1.9872 0.1968 1.3802 10.3105 7.2147 3.3023 97.7086 24.0141 9.1205 3.0547 2.1173 4.4661 2.1186 7.5018 1.8701 18.8171 43.0908 13.1629 121.7089 14.4668 44.4240 27.5621 35.7917 30.2705 82.2140 23.5582 27.4956 25.2256 10.7004 9.2948 27.7278 7.0010 7.3958 21.2822 1.8734 31.6850 80.6200 99.9540 105.2926 156.0427 9.2244 116.4434 28.6209 2.0584 3.3075 224.4284 475.2464 249.1897 2.1495 9.4788 13.3289 8.5988 12.5435 15.7928 4.9586 1.6808 3.9494 33.7580
3.0544 0.5251 4.0780 3.5729 0.8144 2.2205 4.2893 3.6345 1.9234 3.9548 3.9065 5.6568 20.8962 2.2483 4.3732 1.1328 4.6940 3.8964 8.3040 12.4153 4.6980 4.4686 4.3105 5.0341 3.2963 2.9173 3.6666 2.4771 3.9607 4.4072 1.6158 2.1049 3.8618 1.1914 4.0205 6.9565 13.6195 1.7827 4.3630 3.3321 4.3525 3.2633 17.6516 3.9930 1.8446 17.8866 5.1911 52.6080 54.8483 47.5391 36.2116 116.0143 85.1927 96.0878 118.9122 69.2546 50.1552 182.7995 158.7318 78.7084
0.7423 0.5083 0.7396 0.5916 0.5415 0.6697 0.7377 0.6718 0.6907 0.7463 0.5065 0.7014 0.1950 0.3039 0.0305 0.7366 0.7347 0.3562 0.3353 0.2432 0.7105 0.7062 0.6265 0.7190 0.7496 0.7358 0.6602 0.7500 0.2913 0.7431 0.3538 0.7500 0.6461 0.1975 0.5885 0.5168 0.3890 0.7257 0.6769 0.7060 0.2280 0.7496 0.5298 0.0718 0.6710 0.3775 0.6515 0.2801 0.2967 0.2895 0.4862 0.2404 0.1503 0.1740 0.2846 0.4833 0.7351 0.3441 0.3316 0.2151
0.8521 0.6740 0.8503 0.7434 0.7026 0.8022 0.8491 0.8037 0.8171 0.8547 0.6724 0.8245 0.3264 0.4662 0.0593 0.8483 0.8470 0.5253 0.5022 0.3912 0.8307 0.8278 0.7704 0.8365 0.8569 0.8478 0.7953 0.8571 0.4512 0.8526 0.5227 0.8571 0.7850 0.3298 0.7410 0.6814 0.5601 0.8410 0.8073 0.8276 0.3714 0.8569 0.6927 0.1340 0.8031 0.5480 0.7890 0.4376 0.4576 0.4491 0.6543 0.3877 0.2614 0.2965 0.4431 0.6517 0.8474 0.5120 0.4981 0.3541
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 6 6 6 7 6 7 6 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
1221.43258 1725.50645 2494.47675
1.00000 -0.00259 0.00084 0.00260 0.99997 -0.00670 -0.00082 0.00670 0.99998
1
0.07091 0.05020 0.03472
1.47756 1.04592 0.72349
85.01 152.20 232.39 273.75 372.86 498.67 592.60 626.76 685.62 733.88 842.43 869.44 966.36 996.37 1029.60 1057.99 1154.39 1204.64 1255.88 1330.42 1366.76 1377.30 1409.00 1440.88 1452.64 1498.30 1518.52 1572.99 1633.29 1646.08 1687.65 1771.64 1774.77 1799.64 1870.56 1969.02 1981.52 1995.43 2004.30 2075.38 2107.30 2139.11 2165.65 2190.45 2217.46 2316.86 2409.00 2728.63 2779.28 2817.18 4719.89 4741.88 4782.05 4809.29 4858.78 4906.53 4950.67 5351.46 5368.17 5574.20
0.194348
0.203292
0.204236
0.159701
-526.293559
-526.284616
-526.283672
-526.328206
1.493678D-04
MUNgauss
RevisionA2.1
retrievium
07-Jan-2023
GDB_13 Smiles: C=C1NC(=N)C2C3CN3C(=N)C12
RHF
6-31G(d)
(6D,10F)
C1
162.090546
|X|Y|Z|
29.460047 24.836807 13.838181
21.633962
9
|36.858105|
|14.447783|36.858105|
|7.864031|13.642069|53.358707|
|5.288819|8.119180|18.857282|36.858105|
|3.998645|5.349066|10.889985|15.182862|53.358707|
|5.140039|7.866930|11.186992|12.590853|10.614945|36.858105|
|4.277055|5.723361|7.780675|7.457049|8.096263|12.474752|36.858105|
|4.551951|5.684579|7.432028|6.027216|6.688322|7.389562|13.006461|36.858105|
|4.480503|5.541077|6.539834|5.267642|5.760243|7.781996|13.060930|12.990334|53.358707|
|5.947569|7.382873|7.345853|5.339604|5.519406|7.843786|8.172755|7.909642|18.217083|36.858105|
|5.535958|5.837696|5.817522|4.045205|4.405593|5.264601|5.389906|5.577045|10.922657|15.295614|53.358707|
|7.466144|12.502769|11.102919|7.836961|7.128477|12.384603|7.878202|6.549285|10.682936|12.515429|10.620604|36.858105|
|17.710649|9.090132|9.530174|4.690791|5.100270|4.241737|3.630246|3.918135|5.029872|4.515680|5.814049|5.404477|0.500000|
|17.767338|9.182334|7.676067|4.314213|4.602072|4.535816|3.955058|4.219781|6.026001|6.202872|8.913249|6.806805|0.287265|0.500000|
|7.021003|9.068164|26.046058|9.139732|9.562148|5.817862|4.525494|4.530928|5.340941|4.295735|4.903408|5.788728|0.203072|0.140304|0.500000|
|3.863172|4.907681|10.270330|10.097551|25.790075|5.759874|4.677890|4.211664|4.893419|3.517689|3.954740|4.433107|0.105030|0.089659|0.214876|0.500000|
|4.209645|5.845617|8.336367|8.920731|9.545541|17.625973|8.875188|5.490690|8.385389|6.170965|6.202134|8.648073|0.099289|0.106806|0.131632|0.144877|0.500000|
|3.455883|4.381373|6.171590|5.982000|7.431611|8.515888|17.740295|8.653168|12.014006|5.890207|5.934061|5.665707|0.084086|0.090089|0.105005|0.119828|0.217731|0.500000|
|3.707499|4.345154|5.846002|4.717763|5.699902|5.389320|8.641002|17.731795|12.111199|5.757113|6.211673|4.796299|0.092147|0.097326|0.104619|0.102682|0.122175|0.209444|0.500000|
|5.598280|6.960828|8.987598|6.438699|6.844785|6.871169|8.639439|17.711945|11.854250|7.442869|7.483033|6.797978|0.134177|0.137657|0.152871|0.124714|0.138695|0.170704|0.292634|0.500000|
|4.448029|4.617087|4.944865|3.526528|3.979010|4.478775|4.985194|5.401475|10.642259|10.261636|25.778880|5.786040|0.100845|0.141909|0.087229|0.073299|0.110081|0.116844|0.130380|0.141839|0.500000|
|6.508020|8.906622|8.672311|6.152451|6.131060|8.659021|5.848931|4.846485|8.073828|8.913458|9.661570|17.614726|0.135317|0.177305|0.136266|0.108339|0.220385|0.130389|0.106390|0.136455|0.146421|0.500000|
525.958487
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959.031620
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710.670427
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2.001007
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41B7CF1767FFFFFE
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40D4CBC000000000
C029FFFFFFFFFFFF
416384DD80000000