Version2.5
2022-11-02T14:57:30Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
20-Oct-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CCN1N1C=CC(=N1)C#N
RHF
6-31G(d)
(6D,7F)
CC1CCN1N1C=CC(=N1)C#N
C1[X(C8H10N4)]
60
C1
200
CC1CCN1N1C=CC(=N1)C#N
CC1CCN1n1ccc(n1)C#N
CC1CCN1n2ccc(n2)C#N
InChIKey=WEQPJTWWEDTLNH-UHFFFAOYSA-N
InChI=1S/C8H10N4/c1-7-2-4-11(7)12-5-3-8(6-9)10-12/h3,5,7H,2,4H2,1H3
InChI=1/C8H10N4/c1-7-2-4-11(7)12-5-3-8(6-9)10-12/h3,5,7H,2,4H2,1H3
CC1CCN1N1C=CC(=N1)C#N
C01[X(C8H10N4)]
60
C1
200
CC1CCN1N1C=CC(=N1)C#N
C[C@H]1CC[N@@]1[N@@]1CC[C@H](N1)CN
C[C@H]1CCN1N2CC[C@@H](CN)N2
InChIKey=QVVRDBOEPMMSLR-YUMQZZPRSA-N
InChI=1S/C8H18N4/c1-7-2-4-11(7)12-5-3-8(6-9)10-12/h7-8,10H,2-6,9H2,1H3/t7-,8-/m0/s1
InChI=1/C8H18N4/c1-7-2-4-11(7)12-5-3-8(6-9)10-12/h7-8,10H,2-6,9H2,1H3/t7-,8-/m0/s1
5.258660836970D+02
-2.567222311529D+03
669.4188229246
-526.4701743
1-A
2308.6811
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|
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13.42844
-5.2684 -2.5886 1.3796
6.0300
|XX|YY|ZZ|XY|XZ|YZ|
-84.8311 -68.6658 -69.9966 -12.4204 5.1213 0.6428
|XX|YY|ZZ|XY|XZ|YZ|
-10.3332 5.8321 4.5012 -12.4204 5.1213 0.6428
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-112.4383 -12.8154 2.4777 -11.4998 -36.8698 20.8471 -11.6368 0.0869 8.3027 4.1479
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2767.7896 -448.3313 -351.3130 -194.5416 96.9331 -36.2387 -11.9738 -2.6647 2.5535 -501.2191 -462.8924 -137.7359 24.7741 13.6185 -7.8203
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|
57.0975 89.8479 103.8424 159.4174 198.8926 239.5404 250.3125 287.7469 440.4519 449.5152 480.6308 559.8425 580.4165 618.5454 676.0233 709.2655 790.4671 802.5265 878.7598 888.0345 982.4391 1004.4361 1016.7599 1026.1325 1047.8959 1101.7421 1136.1859 1160.2917 1184.5249 1211.3065 1227.0048 1280.2531 1303.2244 1343.2782 1349.7650 1399.7088 1428.8118 1445.8436 1492.0492 1532.0810 1533.8308 1552.0917 1572.8258 1631.4252 1635.9053 1641.5732 1646.8565 1674.8604 1710.8463 2621.6373 3203.8764 3238.8055 3247.3022 3258.2384 3266.0882 3280.6228 3299.8006 3319.6647 3464.0482 3487.2493
3.8914 4.0854 4.0941 3.5151 3.8066 1.3513 2.6482 2.8475 2.8292 4.7920 3.5875 7.2192 4.4523 6.7794 5.0835 4.8875 4.5424 2.1537 1.3268 1.4558 2.0782 3.0416 1.4074 1.3570 2.1447 7.4797 3.6362 1.3978 2.3062 1.8142 2.6135 1.7172 1.5861 1.8957 1.3469 1.4271 1.3533 4.1759 1.8324 2.5454 2.0116 6.3579 1.4346 1.0499 1.1159 1.1137 3.5704 1.1732 6.0252 12.6894 1.0364 1.0851 1.0588 1.0652 1.1025 1.1031 1.1111 1.1087 1.0950 1.1067
0.0075 0.0194 0.0260 0.0526 0.0887 0.0457 0.0978 0.1389 0.3234 0.5705 0.4883 1.3331 0.8837 1.5282 1.3688 1.4486 1.6723 0.8172 0.6036 0.6764 1.1818 1.8080 0.8573 0.8419 1.3876 5.3493 2.7657 1.1087 1.9065 1.5684 2.3183 1.6583 1.5871 2.0154 1.4458 1.6473 1.6277 5.1433 2.4035 3.5202 2.7884 9.0241 2.0909 1.6464 1.7594 1.7682 5.7053 1.9390 10.3907 51.3849 6.2681 6.7062 6.5785 6.6629 6.9290 6.9948 7.1282 7.1985 7.7418 7.9294
4.5928 1.4569 3.0337 1.8441 0.6612 1.1125 5.4309 3.6148 1.4445 3.8006 2.1283 9.9951 2.3037 2.8725 5.2140 5.4680 1.5429 6.0503 52.1372 0.6559 3.4131 2.2891 0.2320 0.0404 6.1485 13.9496 10.0224 45.8774 19.5492 4.8869 22.9973 3.0026 4.5710 2.5413 4.5808 5.4332 2.7541 20.7428 3.5141 55.6498 22.0532 2.5222 19.0292 3.9934 0.6057 3.9175 2.3535 3.2524 19.1217 39.4944 24.9398 10.9964 33.6607 27.8070 38.1546 37.5437 22.6671 42.3025 0.2041 0.0757
2.7993 2.9099 2.0859 1.7365 0.3554 0.2587 1.3337 0.3682 1.0625 3.7861 3.1756 8.1736 1.5610 1.3519 4.7430 0.4967 2.9468 8.0320 0.7583 6.6651 10.8269 2.1123 0.3560 5.3804 12.8021 14.8298 4.2908 0.8346 6.2623 1.3343 3.3397 6.9310 6.5762 6.1076 8.5140 1.2115 5.2616 11.7931 2.2360 18.9572 15.7567 60.9599 1.9123 19.7208 11.6060 12.4841 2.0566 5.9267 46.9232 251.0152 97.5071 45.6540 76.1260 129.8577 75.9298 41.0313 75.0621 76.3772 68.4548 86.9222
0.7499 0.7500 0.6860 0.7428 0.6870 0.7300 0.7460 0.1318 0.1992 0.3101 0.1357 0.7499 0.7420 0.6345 0.5488 0.6910 0.7272 0.2456 0.5612 0.3737 0.7498 0.3325 0.6753 0.1864 0.2448 0.1798 0.2552 0.7285 0.2135 0.6190 0.3465 0.6446 0.5419 0.6534 0.7499 0.7500 0.6927 0.7495 0.5589 0.7174 0.7108 0.1421 0.6744 0.7446 0.7338 0.7497 0.7265 0.7408 0.4908 0.3054 0.0207 0.4453 0.2636 0.0827 0.6984 0.7464 0.4642 0.6896 0.5747 0.1378
0.8571 0.8571 0.8138 0.8524 0.8145 0.8439 0.8545 0.2329 0.3322 0.4734 0.2390 0.8571 0.8519 0.7764 0.7087 0.8172 0.8421 0.3943 0.7190 0.5441 0.8570 0.4990 0.8062 0.3142 0.3933 0.3048 0.4067 0.8429 0.3518 0.7647 0.5147 0.7839 0.7029 0.7903 0.8571 0.8571 0.8185 0.8568 0.7170 0.8354 0.8309 0.2489 0.8055 0.8536 0.8465 0.8569 0.8416 0.8511 0.6585 0.4679 0.0406 0.6162 0.4173 0.1527 0.8224 0.8548 0.6341 0.8163 0.7299 0.2423
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 7 6 6 6 7 6 7 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 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
864.76720 3373.49369 3542.05488
0.99980 -0.01588 0.01228 0.01473 0.99591 0.08915 -0.01364 -0.08895 0.99594
1
0.10016 0.02567 0.02445
2.08697 0.53498 0.50952
82.15 129.27 149.41 229.37 286.16 344.65 360.14 414.00 633.71 646.75 691.52 805.49 835.09 889.95 972.65 1020.47 1137.31 1154.66 1264.34 1277.68 1413.51 1445.16 1462.89 1476.38 1507.69 1585.16 1634.72 1669.40 1704.27 1742.80 1765.39 1842.00 1875.05 1932.68 1942.01 2013.87 2055.74 2080.25 2146.73 2204.32 2206.84 2233.11 2262.95 2347.26 2353.70 2361.86 2369.46 2409.75 2461.53 3771.95 4609.66 4659.92 4672.14 4687.88 4699.17 4720.08 4747.68 4776.26 4983.99 5017.37
0.191873
0.201792
0.202737
0.155573
-526.278301
-526.268382
-526.267438
-526.314602
1.581888D-04
MUNgauss
RevisionA2.1
retrievium
02-Nov-2022
GDB_13 Smiles: CC1CCN1N1C=CC(=N1)C#N
RHF
6-31G(d)
(6D,10F)
C1
162.090546
|X|Y|Z|
16.234581 18.739786 41.156722
23.221066
9
|36.858105|
|12.584891|36.858105|
|7.187525|12.356232|36.858105|
|5.524607|9.013840|12.386190|36.858105|
|7.542790|12.889963|9.125168|12.947280|53.358707|
|5.673708|7.773020|5.723179|7.788748|18.882855|53.358707|
|4.668618|5.364193|4.245534|5.362039|10.786204|19.318765|36.858105|
|3.732499|4.226611|3.462842|4.227222|7.403720|11.932626|13.976981|36.858105|
|3.782245|4.567497|3.732471|4.574712|7.619948|12.463650|8.756215|13.512240|36.858105|
|4.662669|6.336891|4.958860|6.360050|10.991436|19.679522|8.592054|8.453962|14.568558|53.358707|
|3.070865|3.594182|3.078549|3.599994|5.506238|7.494733|5.314819|7.462883|13.238154|10.856546|36.858105|
|2.644141|3.025934|2.664432|3.030403|4.475309|5.662267|4.049493|5.297121|7.400449|7.531285|16.777773|53.358707|
|17.542398|8.864006|6.324972|4.608638|7.519928|6.037506|3.732806|3.152114|3.264241|5.359136|2.768509|3.320830|0.500000|
|17.545303|8.848082|5.361617|4.686493|9.089945|7.959690|5.107991|4.128153|4.085673|6.580645|3.286632|3.824317|0.301532|0.500000|
|17.565994|8.853760|6.654772|5.285042|9.415976|6.920498|4.447292|3.481126|3.388755|5.502787|2.760907|3.259156|0.300152|0.300703|0.500000|
|8.841189|17.558109|8.768386|7.272019|12.247104|9.990097|5.019445|4.270465|4.977925|9.788327|4.021147|4.604035|0.212069|0.211765|0.173204|0.500000|
|5.721171|8.480852|17.628639|8.489734|8.617436|6.337831|3.563059|3.059105|3.387966|6.005635|2.916678|3.508774|0.156085|0.124804|0.143229|0.216069|0.500000|
|6.860591|8.668810|17.594056|8.671224|9.805362|6.474845|3.818741|3.099618|3.207316|5.476697|2.677212|3.193649|0.171355|0.139673|0.203898|0.173316|0.299156|0.500000|
|4.595830|7.156178|8.680046|17.587811|12.158274|9.934965|5.004161|4.260075|4.963798|9.740157|4.013648|4.597779|0.111547|0.113457|0.117650|0.192838|0.213749|0.172634|0.500000|
|4.560571|6.279865|8.411471|17.604827|12.057514|8.517435|4.912482|3.888254|4.001928|6.925701|3.214726|3.741362|0.107685|0.110037|0.129681|0.144058|0.178086|0.211451|0.298157|0.500000|
|4.636870|4.953748|4.052308|4.947029|9.698024|12.358736|17.837907|8.549416|5.887203|8.077207|4.117855|4.522103|0.102073|0.140023|0.130775|0.122086|0.093226|0.106296|0.121804|0.133089|0.500000|
|3.176573|3.448686|2.912191|3.448027|5.750388|8.061209|8.678395|17.829772|8.533686|7.904883|6.447723|6.818907|0.076210|0.097846|0.083839|0.096425|0.072591|0.074096|0.096251|0.090693|0.192264|0.500000|
525.866012
-2567.221943
917.058764
-71.591878
-1195.889046
669.418871
-526.470175
2.001149
4030000000000003
41B2B84453FFFFFD
414BDCAD23B88EDE
40BDC00000000002
C040000000000000
4167897B80000001