Version2.5
2022-04-09T23:37:59Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
23-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: C1C2CN1CC1=CN=CNNC21
RHF
6-31G(d)
(6D,7F)
C1C2CN1CC1=CN=CNNC21
C1[X(C8H12N4)]
66
C1
204
C1C2CN1CC1=CN=CNNC21
N1NC2C3CN(C3)CC2=CN=C1
C1C2CN1CC3=CN=CNNC23
InChIKey=HLJHOHPMDGXDTG-UHFFFAOYSA-N
InChI=1S/C8H12N4/c1-6-2-12-3-7(4-12)8(6)11-10-5-9-1/h1,5,7-8,11H,2-4H2,(H,9,10)
InChI=1/C8H12N4/c1-6-2-12-3-7(4-12)8(6)11-10-5-9-1/h1,5,7-8,11H,2-4H2,(H,9,10)/f/h10H
C1C2CN1CC1=CN=CNNC21
C01[X(C8H12N4)]
66
C1
204
C1C2CN1CC1=CN=CNNC21
C1NC[C@H]2[C@@H](NN1)[C@@H]1C[N@](C2)C1
C1NC[C@@H]2CN3CC(C3)[C@@H]2NN1
InChIKey=AHZYCFYRDYTNEN-HTRCEHHLSA-N
InChI=1S/C8H16N4/c1-6-2-12-3-7(4-12)8(6)11-10-5-9-1/h6-11H,1-5H2/t6-,8-/m1/s1
InChI=1/C8H16N4/c1-6-2-12-3-7(4-12)8(6)11-10-5-9-1/h6-11H,1-5H2/t6-,8-/m1/s1
5.270714354971D+02
-2.709879293905D+03
738.7686477387
-527.5844814
1-A
1833.4193
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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11.96611
-0.1002 -3.8772 -1.9897
4.3591
|XX|YY|ZZ|XY|XZ|YZ|
-77.6091 -67.1065 -71.0963 -3.5294 -2.9621 2.4596
|XX|YY|ZZ|XY|XZ|YZ|
-5.6718 4.8308 0.8410 -3.5294 -2.9621 2.4596
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
31.0477 -17.7212 -1.4091 -2.5405 -36.8440 -15.9601 -3.3638 -2.6730 0.4234 9.1659
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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|
69.6500 157.6500 254.6341 299.3694 342.8448 375.2369 387.8765 411.2345 472.8002 523.1128 526.1658 573.4479 638.7403 683.3708 738.0373 767.2575 899.3753 920.8189 932.2064 972.7241 992.8181 1004.2225 1017.7152 1043.5365 1052.2248 1082.6125 1106.8683 1113.3603 1138.4218 1178.9014 1198.1148 1207.7386 1222.2608 1237.4535 1310.9563 1356.3129 1389.7148 1395.6078 1402.3273 1414.7965 1442.7436 1456.9293 1482.4463 1492.9665 1510.8061 1544.9151 1570.5890 1629.0906 1643.1413 1650.9315 1678.7369 1704.1080 1865.0054 1907.0615 3133.9781 3211.8528 3220.7527 3229.8494 3248.8705 3256.5345 3276.7939 3299.8389 3327.3661 3345.2026 3716.9474 3808.4750
3.7469 3.9424 3.1617 2.8770 3.7396 2.8901 4.3058 2.5524 2.2281 2.3446 2.5915 3.2188 2.9885 2.6236 2.2968 2.8748 3.2416 2.8644 1.9233 2.7517 3.4290 2.4222 3.0589 2.4817 1.9964 1.7483 2.3624 2.3763 1.9576 2.2377 1.6134 2.7165 2.0734 1.1689 2.5070 1.7982 1.9061 2.1744 1.2895 1.2826 1.6305 1.4122 1.3681 1.4458 1.6494 1.3708 1.3888 1.2909 1.0898 1.0920 1.1260 1.3706 7.7635 7.7751 1.0837 1.0638 1.0756 1.0674 1.0667 1.1025 1.1092 1.1109 1.0903 1.0909 1.0762 1.0766
0.0107 0.0577 0.1208 0.1519 0.2590 0.2398 0.3817 0.2543 0.2935 0.3780 0.4227 0.6236 0.7184 0.7219 0.7371 0.9971 1.5449 1.4310 0.9847 1.5340 1.9914 1.4392 1.8667 1.5922 1.3023 1.2073 1.7053 1.7355 1.4948 1.8323 1.3645 2.3346 1.8250 1.0546 2.5386 1.9489 2.1689 2.4953 1.4941 1.5126 1.9996 1.7661 1.7714 1.8987 2.2182 1.9276 2.0184 2.0185 1.7336 1.7535 1.8696 2.3451 15.9099 16.6605 6.2711 6.4660 6.5740 6.5607 6.6338 6.8888 7.0172 7.1272 7.1119 7.1927 8.7602 9.2000
1.8086 1.6585 0.6447 22.9397 8.0368 1.7972 6.6114 28.0192 28.8148 34.9503 86.4750 6.0018 73.9527 27.6852 123.3144 9.3566 15.1156 28.9850 6.7974 10.4693 4.9025 7.4001 7.6442 9.0081 37.2631 10.0531 1.9893 12.0031 8.5625 17.4412 9.8559 4.6490 7.3978 1.5552 9.4749 6.2128 4.0371 29.4488 1.8784 3.8041 0.8379 13.5402 30.4837 3.9828 8.2129 18.0122 1.5424 22.4851 0.9410 1.4139 0.7831 34.2805 41.2927 303.4552 56.6311 36.9249 74.3010 76.6425 39.4538 32.9616 57.0664 40.3330 57.0058 36.4320 5.5144 4.4564
1.5699 2.6554 1.3161 0.7699 1.1526 4.8344 4.6154 1.1243 0.2926 2.5642 4.5844 2.7066 8.9997 3.0869 4.9538 2.7652 7.8943 5.0652 5.2772 2.5113 3.9236 4.3465 5.8571 2.6283 2.7386 7.0892 4.5713 2.5397 7.3076 7.1404 6.7001 11.0179 9.8192 1.7689 3.7239 7.1012 5.4982 1.1789 5.6638 6.7644 2.7965 4.1104 4.9137 8.1385 0.5461 9.1208 14.1225 3.2152 15.5258 11.2591 7.2413 6.1600 148.9872 66.7143 59.8265 82.3291 77.4677 85.4412 212.6689 73.1506 120.7065 66.5598 155.1611 109.9458 147.2769 78.2185
0.7171 0.7446 0.7245 0.7486 0.6783 0.3244 0.6378 0.7227 0.7482 0.5184 0.5637 0.7120 0.1053 0.5724 0.6073 0.7391 0.3637 0.3112 0.5517 0.4009 0.1985 0.7427 0.1086 0.6374 0.6711 0.4669 0.4907 0.3282 0.6399 0.7371 0.7076 0.3797 0.3445 0.6420 0.6545 0.6766 0.5373 0.6201 0.7123 0.6560 0.6861 0.6048 0.5792 0.7500 0.6113 0.2922 0.6670 0.5202 0.6343 0.7082 0.6321 0.5173 0.2723 0.2229 0.3269 0.2568 0.6142 0.0945 0.0679 0.6179 0.5214 0.7358 0.3741 0.2125 0.3092 0.2694
0.8353 0.8536 0.8403 0.8562 0.8083 0.4899 0.7788 0.8390 0.8560 0.6828 0.7210 0.8318 0.1905 0.7281 0.7556 0.8500 0.5334 0.4747 0.7111 0.5723 0.3312 0.8523 0.1960 0.7785 0.8032 0.6366 0.6583 0.4942 0.7804 0.8486 0.8287 0.5504 0.5125 0.7820 0.7912 0.8071 0.6990 0.7655 0.8319 0.7923 0.8138 0.7538 0.7335 0.8571 0.7588 0.4522 0.8002 0.6844 0.7763 0.8291 0.7745 0.6818 0.4280 0.3645 0.4927 0.4086 0.7610 0.1727 0.1272 0.7638 0.6854 0.8478 0.5445 0.3505 0.4723 0.4244
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 6 6 6 7 6 7 7 6 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 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
855.12941 2287.51160 2813.87528
0.99999 -0.00315 -0.00249 0.00318 0.99994 0.01077 0.00245 -0.01077 0.99994
1
0.10129 0.03786 0.03078
2.11049 0.78895 0.64137
100.21 226.82 366.36 430.73 493.28 539.88 558.07 591.67 680.25 752.64 757.04 825.06 919.00 983.22 1061.87 1103.91 1294.00 1324.85 1341.24 1399.53 1428.44 1444.85 1464.27 1501.42 1513.92 1557.64 1592.54 1601.88 1637.94 1696.18 1723.82 1737.67 1758.56 1780.42 1886.17 1951.43 1999.49 2007.97 2017.64 2035.58 2075.79 2096.20 2132.91 2148.05 2173.71 2222.79 2259.73 2343.90 2364.11 2375.32 2415.33 2451.83 2683.33 2743.84 4509.10 4621.14 4633.94 4647.03 4674.40 4685.43 4714.58 4747.73 4787.34 4813.00 5347.86 5479.55
0.222049
0.230448
0.231393
0.188359
-527.362432
-527.354033
-527.353089
-527.396123
1.443367D-04
MUNgauss
RevisionA2.1
retrievium
09-Apr-2022
GDB_13 Smiles: C1C2CN1CC1=CN=CNNC21
RHF
6-31G(d)
(6D,10F)
C1
164.106196
|X|Y|Z|
34.909912 21.270810 12.737356
21.148068
12
|36.858105|
|12.415175|36.858105|
|9.269063|12.371283|36.858105|
|12.854769|9.003128|12.812627|53.358707|
|7.979937|6.933207|7.937605|17.762819|36.858105|
|6.694765|7.655037|7.034082|10.397117|12.443766|36.858105|
|4.573939|5.118104|4.957075|7.023577|7.691364|14.370971|36.858105|
|3.656488|4.209912|3.897721|5.235941|4.965230|7.689819|13.595379|53.358707|
|3.521622|4.264869|3.746192|4.795783|4.197515|6.293554|8.022794|20.654579|36.858105|
|3.892062|5.149365|4.230084|5.081940|4.147470|6.131107|6.322455|10.793098|13.827472|53.358707|
|5.033304|7.775663|6.031400|6.596571|5.151185|7.868123|6.711274|8.958739|7.999277|18.635232|53.358707|
|7.644283|12.443272|7.577609|9.207217|7.322585|12.512454|7.611245|8.422978|6.367352|10.732046|17.725539|36.858105|
|17.550839|8.417317|6.299700|11.893975|7.464383|6.550587|4.615597|5.074831|3.558055|5.192902|6.299409|7.105992|0.500000|
|17.579937|8.658842|7.501702|12.243718|5.744712|4.868597|3.638870|4.131043|2.967935|4.477652|5.605628|5.526428|0.299517|0.500000|
|8.382948|17.535805|8.338595|8.384763|4.968790|5.523909|4.146948|4.993692|3.895914|6.702182|9.679800|8.724580|0.179589|0.207145|0.500000|
|7.517413|8.646825|17.583876|12.243896|5.729100|5.028285|3.873181|4.361471|3.133158|4.817903|6.485909|5.495478|0.146589|0.206711|0.206128|0.500000|
|6.307492|8.411997|17.595608|11.867646|7.404197|7.200937|5.464651|5.807519|4.042553|6.119051|8.786554|7.021087|0.136664|0.146496|0.178847|0.298947|0.500000|
|7.199132|5.577826|5.755740|12.577376|17.543288|8.767724|6.466473|6.101567|3.789162|4.975369|5.799023|5.922407|0.220560|0.150953|0.118478|0.127617|0.145664|0.500000|
|5.719331|5.336015|6.756959|12.480489|17.572891|8.844110|7.179047|6.415763|3.887038|5.082885|6.117564|5.586417|0.146949|0.127434|0.114110|0.145068|0.199466|0.303538|0.500000|
|4.024574|4.221551|4.368520|6.476934|7.257249|9.232843|17.688399|12.630219|5.890762|6.429379|6.726928|5.493940|0.113179|0.091616|0.096788|0.098043|0.134597|0.179561|0.217857|0.500000|
|2.970099|3.485819|3.098667|4.005248|3.416831|4.676939|5.741127|12.984745|17.641746|12.756371|7.865261|4.773134|0.084124|0.071393|0.091285|0.074253|0.091819|0.088281|0.089402|0.130744|0.500000|
|3.682512|4.732063|3.749768|4.602243|3.654451|5.076344|5.051381|8.349916|9.588842|25.835097|12.722448|6.743246|0.102555|0.088152|0.132020|0.089621|0.106315|0.092538|0.090468|0.109987|0.231950|0.500000|
|4.753314|7.567401|5.754944|6.002701|4.343602|5.813093|4.982016|6.725174|5.975360|13.366866|25.973041|9.226110|0.118572|0.113335|0.226698|0.134640|0.165244|0.102051|0.106796|0.109710|0.133561|0.232543|0.500000|
|6.899428|8.883420|5.568935|7.469665|5.933303|8.794040|6.388097|7.805433|6.147697|10.101626|12.310972|17.435678|0.206299|0.144601|0.207705|0.123123|0.140300|0.150599|0.127694|0.133682|0.134286|0.202963|0.204647|0.500000|
527.070426
-2709.876383
988.890314
-72.437539
-1266.353181
738.768701
-527.584480
2.000975
4053FFFFFFFFFFF5
41ACFDE7EFFFFFFB
414515BFF45D1742
411003E000000000
400FFFFFFFFFFFFE
41E4A8924E7FFFFE