Version2.5
2022-11-17T04:15:30Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
11-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1=NC(N)=NN1C=CCC#C
RHF
6-31G(d)
(6D,7F)
CC1=NC(N)=NN1C=CCC#C
C1[X(C8H10N4)]
60
C1
200
CC1=NC(N)=NN1C=CCC#C
Cc1nc(nn1C=CCC#C)N
Cc1nc(N)nn1C=CCC#C
InChIKey=FFDDONUWNUTRMQ-UHFFFAOYSA-N
InChI=1S/C8H10N4/c1-3-4-5-6-12-7(2)10-8(9)11-12/h1,5-6H,4H2,2H3,(H2,9,11)
InChI=1/C8H10N4/c1-3-4-5-6-12-7(2)10-8(9)11-12/h1,5-6H,4H2,2H3,(H2,9,11)/f/h9H2
CC1=NC(N)=NN1C=CCC#C
C01[X(C8H10N4)]
60
C1
200
CC1=NC(N)=NN1C=CCC#C
C[C@@H]1N[C@@H](NN1CCCCC)N
CCCCCN1N[C@@H](N)N[C@H]1C
InChIKey=FXZUIZTVDWYHBH-SFYZADRCSA-N
InChI=1S/C8H20N4/c1-3-4-5-6-12-7(2)10-8(9)11-12/h7-8,10-11H,3-6,9H2,1-2H3/t7-,8+/m1/s1
InChI=1/C8H20N4/c1-3-4-5-6-12-7(2)10-8(9)11-12/h7-8,10-11H,3-6,9H2,1-2H3/t7-,8+/m1/s1
5.258378182118D+02
-2.500390122819D+03
635.5406143290
-526.473901
1-A
2877.7512
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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11.97237
0.4118 1.9656 -1.4757
2.4921
|XX|YY|ZZ|XY|XZ|YZ|
-69.3146 -61.0661 -70.8146 2.2402 5.1159 1.9036
|XX|YY|ZZ|XY|XZ|YZ|
-2.2495 5.9990 -3.7495 2.2402 5.1159 1.9036
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-16.0014 -0.1572 0.8374 -22.8200 -34.0017 -1.3419 9.0632 -1.0275 -6.5256 -18.7219
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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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|
37.0143 64.7071 103.3664 130.8522 136.4246 217.9016 232.0567 282.3045 317.4773 342.5825 357.1797 391.3705 411.4978 442.6492 564.6433 635.3981 658.6591 689.6055 718.7805 769.5482 796.7204 812.5200 867.2423 911.9531 937.0753 1024.9351 1038.3461 1093.6028 1113.1620 1144.5497 1165.0012 1172.8593 1241.3755 1265.3543 1336.8753 1418.7635 1462.0977 1484.4921 1500.6439 1550.7963 1561.7828 1610.7198 1617.7676 1629.6202 1649.1111 1715.2409 1791.4454 1840.4534 1921.6917 2415.6857 3205.2985 3219.8309 3246.2367 3277.5718 3333.4594 3401.5461 3405.0458 3664.8473 3808.8221 3919.1373
3.8266 5.3112 3.9598 2.5194 1.1422 2.4517 3.1848 2.8526 4.6096 1.2972 3.2501 2.6149 3.4189 3.9522 3.7833 3.3037 1.8609 3.3516 4.5903 3.9309 1.2866 1.3107 7.7742 1.9153 4.4221 3.2066 2.0254 1.1268 1.7676 5.8230 2.9692 1.5557 1.9449 2.5764 1.2400 1.2670 2.0527 2.1898 1.7613 1.9034 1.8193 1.6595 1.0895 1.0432 2.0693 5.9949 1.9627 2.4523 5.7515 5.6940 1.0628 1.0397 1.1008 1.1028 1.1008 1.0944 1.0904 1.1705 1.0486 1.1004
0.0031 0.0131 0.0249 0.0254 0.0125 0.0686 0.1010 0.1339 0.2737 0.0897 0.2443 0.2360 0.3411 0.4563 0.7107 0.7859 0.4757 0.9391 1.3973 1.3716 0.4812 0.5098 3.4450 0.9385 2.2879 1.9847 1.2866 0.7940 1.2905 4.4944 2.3743 1.2608 1.7659 2.4304 1.3058 1.5026 2.5855 2.8433 2.3368 2.6970 2.6146 2.5367 1.6800 1.6323 3.3156 10.3916 3.7111 4.8941 12.5141 19.5772 6.4333 6.3509 6.8347 6.9801 7.2067 7.4607 7.4490 9.2628 8.9625 9.9581
0.0713 0.3284 0.4274 0.9480 0.3109 1.3711 8.2178 4.4667 9.5156 26.8907 10.9123 7.8417 0.6470 8.1511 16.9309 89.8487 199.0572 38.4742 18.3160 26.0323 48.9506 45.9597 82.8672 4.4186 11.8271 4.8236 0.3569 51.1872 65.0326 23.1599 4.6833 3.4744 14.8955 2.3142 6.5377 2.3139 32.1159 42.0144 117.9798 150.2109 112.1368 104.7856 5.4430 8.7816 73.5251 13.4971 114.6123 482.0483 102.7823 0.9081 25.1311 12.2765 16.4896 15.1482 7.1973 10.2982 4.1957 60.5834 42.9749 36.8697
3.4264 5.4969 2.2737 1.8265 0.1935 7.5568 1.6473 0.9853 3.3637 1.7042 2.6518 12.0018 3.6311 1.4803 1.2816 3.2649 8.2206 8.5807 2.4644 7.7693 3.2967 4.6729 1.9193 15.9650 1.4531 16.0221 7.6612 1.3531 3.8623 14.3341 1.7792 0.5449 0.4314 22.3618 6.5339 39.7895 9.0215 10.2259 47.0895 10.2259 27.3458 14.4018 14.9549 19.5047 12.8760 23.2338 21.2420 40.4283 341.2827 136.3184 163.1336 125.9233 69.9161 59.9934 82.9100 51.6921 24.3129 33.5657 124.3420 59.9952
0.7475 0.7302 0.7397 0.7142 0.7184 0.7197 0.7474 0.1760 0.7457 0.5979 0.6378 0.7367 0.4059 0.4474 0.7210 0.3298 0.7432 0.2530 0.6031 0.5180 0.6987 0.6749 0.6230 0.6412 0.7447 0.4749 0.6060 0.6676 0.6335 0.2803 0.7213 0.7483 0.5702 0.2775 0.7203 0.3608 0.5309 0.3688 0.3313 0.6871 0.7104 0.5814 0.7117 0.7499 0.4474 0.1950 0.4142 0.2239 0.2808 0.2963 0.0926 0.0077 0.7366 0.7493 0.5902 0.3136 0.4069 0.2376 0.1386 0.7341
0.8555 0.8440 0.8504 0.8333 0.8361 0.8370 0.8554 0.2993 0.8543 0.7484 0.7788 0.8484 0.5774 0.6182 0.8379 0.4960 0.8527 0.4038 0.7524 0.6825 0.8226 0.8059 0.7677 0.7814 0.8537 0.6440 0.7547 0.8007 0.7756 0.4378 0.8381 0.8560 0.7262 0.4345 0.8374 0.5303 0.6936 0.5389 0.4977 0.8146 0.8307 0.7353 0.8316 0.8571 0.6183 0.3264 0.5857 0.3659 0.4385 0.4572 0.1695 0.0153 0.8483 0.8567 0.7423 0.4775 0.5784 0.3840 0.2435 0.8467
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 7 6 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 14.00307 12.00000 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
969.07732 4113.43612 4822.23202
1.00000 -0.00160 -0.00071 0.00161 0.99998 0.00663 0.00070 -0.00663 0.99998
1
0.08938 0.02106 0.01796
1.86233 0.43874 0.37425
53.26 93.10 148.72 188.27 196.28 313.51 333.88 406.17 456.78 492.90 513.90 563.09 592.05 636.87 812.40 914.20 947.66 992.19 1034.16 1107.21 1146.30 1169.04 1247.77 1312.10 1348.24 1474.65 1493.95 1573.45 1601.59 1646.75 1676.18 1687.48 1786.06 1820.56 1923.47 2041.28 2103.63 2135.85 2159.09 2231.25 2247.06 2317.47 2327.61 2344.66 2372.70 2467.85 2577.49 2648.00 2764.89 3475.63 4611.71 4632.62 4670.61 4715.69 4796.10 4894.07 4899.10 5272.90 5480.05 5638.76
0.189265
0.200667
0.201611
0.150916
-526.284636
-526.273234
-526.272290
-526.322985
1.700319D-04
MUNgauss
RevisionA2.1
retrievium
17-Nov-2022
GDB_13 Smiles: CC1=NC(N)=NN1C=CCC#C
RHF
6-31G(d)
(6D,10F)
C1
162.090546
|X|Y|Z|
46.911927 23.313044 11.554821
23.292449
5
|36.858105|
|12.742507|36.858105|
|7.685971|14.642739|53.358707|
|5.378431|9.158653|19.110543|36.858105|
|3.971718|5.613235|10.911621|13.897526|53.358707|
|5.223994|8.652964|11.586987|14.727023|11.042015|53.358707|
|7.585773|14.262484|11.980232|9.198154|7.608270|18.993825|53.358707|
|6.199432|7.721604|7.351948|5.574910|5.519101|10.727816|18.532612|36.858105|
|4.340585|5.200553|5.696636|4.643157|4.982045|9.034582|10.782135|14.465367|36.858105|
|3.543677|3.851640|4.350430|3.400429|3.863805|5.923351|6.830451|7.684830|12.632045|36.858105|
|2.991001|3.229646|3.789895|2.983525|3.509929|5.033374|5.479115|5.404175|7.682480|12.921979|36.858105|
|2.613858|2.801182|3.375084|2.656103|3.207437|4.345936|4.586406|4.193953|5.406946|7.159016|16.052150|36.858105|
|17.564420|8.897822|8.145671|4.618270|4.809629|6.371752|9.072969|6.132035|4.367689|3.672570|3.171182|2.789310|0.500000|
|17.561958|8.891274|8.135263|4.612305|4.790390|6.371076|9.073089|6.129704|4.347898|3.666978|3.000045|2.587127|0.300999|0.500000|
|17.640242|9.062475|10.063011|4.930327|5.244650|6.047814|7.728812|4.636743|3.516018|2.953263|2.565457|2.290218|0.300658|0.300595|0.500000|
|3.811387|5.094727|10.237746|9.557756|26.029331|8.212700|6.419846|3.532411|3.163779|2.531443|2.300232|2.112624|0.092848|0.094450|0.107022|0.500000|
|3.444948|4.681813|8.069324|9.521551|26.024139|10.233265|6.823627|3.853627|3.651423|2.847696|2.601074|2.383351|0.086482|0.087506|0.091495|0.317255|0.500000|
|7.066452|7.152872|6.627113|4.607592|4.730768|7.790305|12.506031|17.751920|9.094923|6.997639|4.996806|3.935449|0.206309|0.208514|0.140156|0.087091|0.090654|0.500000|
|3.816237|4.775628|5.622502|4.936280|5.461655|10.102089|9.769542|9.194252|17.745595|8.580891|6.733930|5.163631|0.104598|0.103870|0.088975|0.093879|0.115319|0.174008|0.500000|
|3.149285|3.420777|3.973839|3.132487|3.641187|5.359946|5.904059|6.025998|8.920553|17.526858|9.125018|6.002911|0.088236|0.092223|0.074408|0.066850|0.075746|0.153603|0.204839|0.500000|
|3.760202|3.851246|4.249760|3.185017|3.600266|5.336781|6.486977|7.332191|8.883689|17.553322|9.086964|5.977988|0.110612|0.110935|0.086150|0.066592|0.072450|0.221721|0.171103|0.303700|0.500000|
|2.333671|2.484468|3.050953|2.394876|2.949657|3.822880|3.962162|3.461061|4.222732|5.124075|8.491082|18.026506|0.069250|0.063729|0.057724|0.054303|0.060966|0.091136|0.115583|0.126373|0.125927|0.500000|
525.837874
-2500.390159
884.162361
-71.624642
-1162.014566
635.540660
-526.473906
2.001210
400FFFFFFFFFFFFC
41B5B767B5000000
4150293B511DC477
40437FFFFFFFFFFF
4014000000000000
40C5658000000000