Version2.6
2023-02-14T10:20:34Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
01-Feb-2023
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ SCF=QC IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: C#CC1=NN=CC=CC=C1C#N
RHF
6-31G(d)
(6D,7F)
C#CC1=NN=CC=CC=C1C#N
C1[X(C9H5N3)]
45
C1
190
C#CC1=NN=CC=CC=C1C#N
C#CC1=NN=CC=CC=C1C#N
C#CC1=NN=CC=CC=C1C#N
InChIKey=DLPQJUOOFBJFQN-UHFFFAOYSA-N
InChI=1S/C9H5N3/c1-2-9-8(7-10)5-3-4-6-11-12-9/h1,3-6H
InChI=1/C9H5N3/c1-2-9-8(7-10)5-3-4-6-11-12-9/h1,3-6H
C#CC1=NN=CC=CC=C1C#N
C01[X(C9H5N3)]
45
C1
190
C#CC1=NN=CC=CC=C1C#N
CC[C@H]1NNCCCC[C@H]1CN
CC[C@H]1NNCCCC[C@H]1CN
InChIKey=KCZSFSMSINZWDH-DTWKUNHWSA-N
InChI=1S/C9H21N3/c1-2-9-8(7-10)5-3-4-6-11-12-9/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m0/s1
InChI=1/C9H21N3/c1-2-9-8(7-10)5-3-4-6-11-12-9/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m0/s1
5.062078452512D+02
-2.357033351768D+03
587.4097781568
-506.8886472
1-A
1764.2684
40
150
190
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11.56910
-3.9194 0.5138 4.2037
5.7704
|XX|YY|ZZ|XY|XZ|YZ|
-62.9029 -72.3734 -68.8656 -12.7286 2.7256 0.6482
|XX|YY|ZZ|XY|XZ|YZ|
5.1444 -4.3261 -0.8183 -12.7286 2.7256 0.6482
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-41.8534 -2.2981 12.9544 -4.7625 -43.1999 23.2227 -4.8172 3.3700 19.0200 1.1083
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155.04835
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
79.4492 128.3999 132.6240 177.8694 262.9134 275.3441 297.0357 335.8464 439.1917 476.6154 518.8970 538.5334 596.4426 621.8285 714.6661 732.4062 737.7719 819.2357 823.1563 830.9256 857.2628 933.5840 1000.8303 1041.2724 1073.4018 1096.8819 1121.1628 1148.8827 1215.4473 1315.3310 1330.8319 1498.0402 1510.5061 1557.6045 1844.9094 1857.5414 1886.2016 1942.1602 2420.6454 2607.5662 3342.4943 3349.7596 3361.8851 3373.5297 3664.0128
6.4854 5.6598 5.5541 5.6954 6.1966 4.2122 5.5999 6.2352 4.5810 3.6623 6.8219 6.4565 7.7797 5.7612 4.5532 7.4300 4.0913 2.3331 1.4395 1.3522 3.1078 3.6348 2.0507 2.0764 2.6660 2.8247 1.4962 1.9672 6.8640 2.6936 1.2398 1.6195 1.2827 1.6417 7.5852 6.8529 11.6317 11.2866 5.7298 12.7019 1.0892 1.0873 1.0913 1.0972 1.1714
0.0241 0.0550 0.0576 0.1062 0.2524 0.1882 0.2911 0.4144 0.5206 0.4902 1.0822 1.1032 1.6306 1.3125 1.3702 2.3483 1.3121 0.9226 0.5747 0.5501 1.3456 1.8665 1.2103 1.3265 1.8098 2.0024 1.1081 1.5298 5.9745 2.7457 1.2938 2.1413 1.7243 2.3467 15.2114 13.9316 24.3821 25.0833 19.7811 50.8848 7.1697 7.1883 7.2674 7.3570 9.2657
5.3081 2.4742 1.7827 3.0116 3.0444 1.2384 5.1781 3.4381 2.1579 1.6543 10.3600 1.5674 3.8530 1.4673 4.0502 10.1896 7.5470 44.8878 30.8328 35.2889 29.6485 6.0647 26.2682 7.0946 12.5194 14.9962 14.8655 9.7652 25.0184 48.2723 5.6305 19.3374 9.4761 10.6786 14.2637 2.4009 14.8681 14.5183 21.4130 29.0657 17.6947 6.0939 6.7588 15.3273 63.4109
9.6860 6.4239 4.3680 4.9097 5.8836 4.3875 1.4839 2.3712 14.2723 11.1314 5.7728 4.3739 3.2765 8.2950 4.5984 6.2775 1.3347 0.9757 4.6044 4.4193 10.7473 1.6906 3.3999 14.2717 10.3891 11.3399 2.6942 3.0320 1.8412 20.2363 14.3096 5.0586 12.4481 15.0483 109.0940 75.7331 52.8539 124.4067 365.5891 223.7595 157.8578 85.8344 91.6809 257.9812 23.7438
0.7333 0.7336 0.7485 0.7495 0.7136 0.4097 0.4648 0.7337 0.7130 0.7148 0.6793 0.7499 0.7366 0.2094 0.6627 0.4865 0.7307 0.5306 0.7223 0.7316 0.5307 0.5152 0.4052 0.6021 0.1682 0.3765 0.5813 0.7002 0.6069 0.1184 0.7405 0.7197 0.6792 0.5883 0.2594 0.1884 0.5430 0.1541 0.3028 0.2978 0.3962 0.6577 0.6520 0.1085 0.2199
0.8461 0.8463 0.8562 0.8568 0.8328 0.5812 0.6346 0.8464 0.8324 0.8337 0.8090 0.8571 0.8483 0.3463 0.7971 0.6546 0.8444 0.6933 0.8387 0.8450 0.6934 0.6800 0.5767 0.7516 0.2880 0.5470 0.7352 0.8237 0.7553 0.2117 0.8509 0.8370 0.8089 0.7408 0.4120 0.3171 0.7038 0.2670 0.4649 0.4589 0.5676 0.7935 0.7894 0.1957 0.3605
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
6 6 6 7 7 6 6 6 6 6 6 7 1 1 1 1 1
12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783
1299.81792 2114.99452 2601.64354
0.99900 -0.04467 0.00043 0.04466 0.99898 0.00685 -0.00073 -0.00682 0.99998
1
0.06664 0.04095 0.03329
1.38846 0.85331 0.69369
114.31 184.74 190.82 255.91 378.27 396.16 427.37 483.21 631.90 685.74 746.58 774.83 858.15 894.67 1028.25 1053.77 1061.49 1178.70 1184.34 1195.52 1233.41 1343.22 1439.97 1498.16 1544.39 1578.17 1613.10 1652.99 1748.76 1892.47 1914.77 2155.35 2173.28 2241.05 2654.41 2672.59 2713.82 2794.34 3482.77 3751.71 4809.10 4819.56 4837.00 4853.76 5271.70
0.127329
0.136692
0.137637
0.092406
-506.761318
-506.751955
-506.751011
-506.796241
1.517022D-04
MUNgauss
RevisionA2.1
retrievium
14-Feb-2023
GDB_13 Smiles: C#CC1=NN=CC=CC=C1C#N
RHF
6-31G(d)
(6D,10F)
C1
155.048347
|X|Y|Z|
31.052540 22.902770 16.595253
22.767901
8
|36.858105|
|16.061013|36.858105|
|7.239562|13.172470|36.858105|
|5.552593|8.206760|15.180024|53.358707|
|4.013579|5.298020|8.355827|19.028198|53.358707|
|3.478553|4.410994|6.437852|11.413055|20.689988|36.858105|
|3.525122|4.390643|6.019668|9.047743|10.528788|12.840018|36.858105|
|3.804333|4.737883|6.361004|8.011208|8.186627|7.708138|14.379884|36.858105|
|4.246435|5.442030|7.659531|8.192796|8.022587|6.411470|7.690816|12.923171|36.858105|
|5.412810|7.649559|12.697162|10.539076|9.089479|6.073019|6.092006|7.654387|14.325063|36.858105|
|4.978900|6.232866|7.575208|7.313563|6.611629|4.363318|4.221094|5.017427|7.944284|13.184517|36.858105|
|4.326825|4.957202|5.395645|5.709646|5.294289|3.524277|3.388316|3.904497|5.544090|7.381568|16.771024|53.358707|
|18.017450|8.491783|5.164596|5.826892|4.484908|2.923469|2.980474|3.199643|3.502428|4.226613|4.080983|5.091208|0.500000|
|2.923928|3.562276|4.813066|8.040491|13.134333|17.668473|8.708678|5.920964|5.117037|4.772324|3.745860|4.288207|0.069998|0.500000|
|3.107339|3.707548|4.662627|7.091889|7.986810|8.694214|17.697330|9.163462|5.531723|4.571208|3.421118|3.880571|0.074875|0.202809|0.500000|
|3.467273|4.094780|4.947029|6.205019|6.164297|5.536794|9.167391|17.691192|8.764625|5.764366|4.228286|4.687215|0.083398|0.128998|0.221779|0.500000|
|3.639839|4.382391|5.520776|6.175356|6.225546|4.984904|5.790541|8.742717|17.691745|9.195810|7.402276|7.686743|0.086484|0.120241|0.126960|0.208755|0.500000|
506.208262
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824.736105
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587.409820
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2.001344
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