Version2.5
2022-11-16T19:33:34Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
04-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1N=CNCC(=CC#C)C1=C
RHF
6-31G(d)
(6D,7F)
CC1N=CNCC(=CC#C)C1=C
C1[X(C10H12N2)]
66
C1
204
CC1N=CNCC(=CC#C)C1=C
CC1N=CNCC(=CC#C)C1=C
CC1N=CNCC(=CC#C)C1=C
InChIKey=IRQWBQPMKZIABE-UHFFFAOYSA-N
InChI=1S/C10H12N2/c1-4-5-10-6-11-7-12-9(3)8(10)2/h1,5,7,9H,2,6H2,3H3,(H,11,12)
InChI=1/C10H12N2/c1-4-5-10-6-11-7-12-9(3)8(10)2/h1,5,7,9H,2,6H2,3H3,(H,11,12)/f/h11H
CC1N=CNCC(=CC#C)C1=C
C01[X(C10H12N2)]
66
C1
204
CC1N=CNCC(=CC#C)C1=C
CCC[C@H]1CNCN[C@@H]([C@@H]1C)C
CCC[C@H]1CNCN[C@H](C)[C@@H]1C
InChIKey=QAQMRIWWJKBPNQ-AEJSXWLSSA-N
InChI=1S/C10H22N2/c1-4-5-10-6-11-7-12-9(3)8(10)2/h8-12H,4-7H2,1-3H3/t8-,9+,10-/m0/s1
InChI=1/C10H22N2/c1-4-5-10-6-11-7-12-9(3)8(10)2/h8-12H,4-7H2,1-3H3/t8-,9+,10-/m0/s1
4.939524686544D+02
-2.481202691008D+03
664.1433287178
-494.4374098
1-A
2076.1143
43
161
204
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|
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12.18244
-1.8213 -1.2384 -0.8382
2.3566
|XX|YY|ZZ|XY|XZ|YZ|
-75.1366 -60.9504 -73.3528 3.9386 0.4997 1.6277
|XX|YY|ZZ|XY|XZ|YZ|
-5.3233 8.8628 -3.5395 3.9386 0.4997 1.6277
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-55.4519 -29.6497 -2.3535 7.9840 -12.4820 9.6559 4.5878 -0.4766 -8.7469 0.7630
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1555.3399 -653.7209 -386.6562 122.0483 -37.0790 -18.7519 5.2777 11.4108 1.1504 -381.3581 -363.6159 -184.8143 -11.3581 -7.3509 0.8568
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 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|
53.4643 74.4348 106.9342 147.7732 200.3251 224.2370 277.7393 312.9847 313.0887 364.2517 368.9325 423.1790 502.1758 567.4490 573.0412 601.9647 666.5748 735.6762 778.3008 779.9276 802.2985 812.2904 817.6272 913.7041 961.7203 981.0246 1010.7785 1042.7827 1058.3545 1081.1350 1089.7388 1116.0054 1134.2884 1185.2530 1226.1538 1275.0475 1329.2951 1410.8454 1439.9653 1473.5809 1477.1799 1498.8759 1527.9309 1555.1491 1592.0234 1601.8421 1637.6131 1643.5230 1651.0356 1684.4317 1855.4616 1862.6778 1950.4434 2401.4505 3168.8325 3211.8477 3245.8608 3279.5489 3293.7391 3297.2842 3316.5491 3333.9723 3371.5646 3412.3860 3663.3888 3833.8087
4.4332 3.2726 4.1663 3.7562 3.2340 3.1163 1.0699 3.2293 3.2767 2.5872 4.3916 3.4966 4.0585 3.5626 2.8059 2.7063 1.9385 3.9375 1.4231 2.7323 3.4096 1.3192 1.1765 2.1598 2.8626 4.2827 1.4509 2.5512 2.2161 1.3984 1.6659 1.9203 2.1725 1.8907 2.1548 2.1554 3.0264 1.4048 1.9163 1.3929 1.3755 1.2607 1.3857 1.2459 1.2257 1.2084 1.0481 1.0540 1.0911 1.4162 6.2252 5.8979 7.4917 5.8387 1.0736 1.0362 1.0872 1.1022 1.1031 1.0912 1.0920 1.0624 1.0899 1.1170 1.1670 1.0771
0.0075 0.0107 0.0281 0.0483 0.0765 0.0923 0.0486 0.1864 0.1892 0.2023 0.3522 0.3689 0.6030 0.6759 0.5429 0.5778 0.5075 1.2556 0.5079 0.9792 1.2931 0.5128 0.4634 1.0623 1.5600 2.4284 0.8733 1.6345 1.4625 0.9631 1.1656 1.4091 1.6468 1.5649 1.9088 2.0646 3.1508 1.6475 2.3411 1.7821 1.7684 1.6688 1.9060 1.7754 1.8304 1.8269 1.6560 1.6775 1.7524 2.3675 12.6272 12.0565 16.7919 19.8388 6.3517 6.2981 6.7488 6.9848 7.0507 6.9899 7.0772 6.9574 7.2994 7.6634 9.2279 9.3277
1.8901 0.2035 2.1112 0.4686 0.0951 1.3014 0.2130 2.5727 2.2184 3.7998 4.0618 5.4013 2.7088 24.5060 29.4939 53.9059 13.1384 9.6626 51.6584 10.1652 18.7175 44.4356 7.2933 2.4002 8.9183 38.3325 18.5704 5.8930 12.0236 40.2346 3.3976 11.4989 4.6354 7.8826 10.2115 11.8504 140.5817 6.3451 25.8687 13.6847 4.0690 12.8293 70.6254 4.2266 1.1288 12.8135 7.0053 0.4932 1.7483 57.0602 7.6931 1.3407 289.5659 3.4538 55.8044 27.0510 26.5463 41.0536 38.9082 78.7846 12.7117 13.5683 5.6603 16.5038 76.7809 19.1601
1.9787 3.3478 7.0086 4.0917 1.7477 6.9129 0.2308 5.6609 3.5675 1.5568 3.2145 4.3434 4.7608 7.1760 15.3106 5.5354 2.6721 3.1268 11.7478 9.2306 3.3650 2.5064 2.0789 2.2362 2.7485 9.3269 9.7225 4.1190 1.3251 1.2170 5.6184 4.8426 14.2978 5.1145 3.7735 2.0799 3.1765 16.0578 2.2447 17.2642 7.1675 15.6902 5.4958 1.1475 5.2530 22.0494 16.1902 13.5224 9.6644 6.0909 148.8919 205.7962 23.0027 520.8948 99.0889 93.0664 91.3971 69.7155 45.0157 180.5902 45.1436 109.6129 59.2133 79.5116 21.9321 110.3129
0.7472 0.7415 0.7297 0.6668 0.6958 0.6820 0.4004 0.6083 0.7012 0.3496 0.4503 0.7292 0.3566 0.2787 0.6936 0.5863 0.2575 0.5992 0.6088 0.0643 0.5745 0.6732 0.4963 0.4652 0.5014 0.6008 0.7237 0.7388 0.6750 0.7441 0.6291 0.5116 0.2420 0.7053 0.7094 0.6519 0.7499 0.6083 0.6851 0.6419 0.7080 0.2721 0.6492 0.5537 0.7461 0.3912 0.6538 0.7375 0.7499 0.6102 0.4813 0.1504 0.2737 0.3089 0.2477 0.0381 0.3635 0.7247 0.6857 0.2836 0.3908 0.1251 0.2528 0.7368 0.2380 0.2698
0.8553 0.8516 0.8437 0.8001 0.8206 0.8109 0.5719 0.7564 0.8243 0.5180 0.6209 0.8434 0.5257 0.4359 0.8191 0.7392 0.4096 0.7494 0.7568 0.1208 0.7298 0.8047 0.6634 0.6350 0.6679 0.7506 0.8397 0.8498 0.8060 0.8533 0.7723 0.6769 0.3897 0.8272 0.8300 0.7893 0.8571 0.7565 0.8131 0.7819 0.8290 0.4278 0.7873 0.7128 0.8546 0.5624 0.7907 0.8489 0.8571 0.7579 0.6498 0.2615 0.4298 0.4720 0.3971 0.0733 0.5332 0.8404 0.8135 0.4418 0.5620 0.2223 0.4035 0.8485 0.3845 0.4249
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 7 6 7 6 6 6 6 6 6 6 1 1 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 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 1.00783 1.00783
1236.76018 2531.75931 3057.51722
0.99970 0.02138 0.01172 -0.02151 0.99971 0.01127 -0.01148 -0.01152 0.99987
1
0.07003 0.03421 0.02833
1.45925 0.71284 0.59026
76.92 107.10 153.85 212.61 288.22 322.63 399.60 450.32 450.46 524.08 530.81 608.86 722.52 816.43 824.48 866.09 959.05 1058.47 1119.80 1122.14 1154.33 1168.70 1176.38 1314.62 1383.70 1411.48 1454.28 1500.33 1522.74 1555.51 1567.89 1605.68 1631.99 1705.31 1764.16 1834.51 1912.56 2029.89 2071.79 2120.15 2125.33 2156.55 2198.35 2237.51 2290.57 2304.69 2356.16 2364.66 2375.47 2423.52 2669.60 2679.98 2806.25 3455.15 4559.24 4621.13 4670.07 4718.54 4738.96 4744.06 4771.77 4796.84 4850.93 4909.66 5270.80 5516.00
0.215521
0.226447
0.227391
0.178578
-494.221889
-494.210963
-494.210019
-494.258832
1.637196D-04
MUNgauss
RevisionA2.1
retrievium
16-Nov-2022
GDB_13 Smiles: CC1N=CNCC(=CC#C)C1=C
RHF
6-31G(d)
(6D,10F)
C1
160.100048
|X|Y|Z|
35.213934 23.691365 16.577210
24.003359
7
|36.858105|
|12.403459|36.858105|
|7.836776|13.098782|53.358707|
|6.076498|7.910509|20.739770|36.858105|
|5.389046|6.317354|10.801699|13.747117|53.358707|
|4.877064|5.948924|8.320743|7.631724|17.795851|36.858105|
|6.059583|7.365954|8.100693|6.084725|10.442309|12.640516|36.858105|
|5.073599|5.288169|5.872145|4.384855|7.348494|7.634987|14.333551|36.858105|
|3.884327|3.902558|4.727434|3.706268|6.437903|6.379638|7.745565|13.240580|36.858105|
|3.198419|3.173005|3.991532|3.171631|5.438351|5.008866|5.325044|7.250394|16.020982|36.858105|
|7.547458|12.509600|10.178289|6.234895|8.416881|7.505904|12.797661|7.764249|4.990354|3.822354|36.858105|
|5.423808|7.686920|7.298588|4.538694|6.047832|5.391294|7.794463|6.211994|4.292096|3.402228|14.402529|36.858105|
|17.576978|8.838586|9.908678|5.605345|6.366158|4.037123|4.592652|3.952666|3.219394|2.750096|5.511082|4.347738|0.500000|
|17.550368|8.781836|7.683009|4.603842|5.879238|4.220035|5.539568|5.088953|3.849300|3.163558|6.944764|5.552864|0.300275|0.500000|
|17.575734|8.747361|9.433850|6.321981|8.501940|5.454041|6.592987|5.670832|4.457195|3.649506|6.753876|4.771185|0.301113|0.300645|0.500000|
|8.958630|17.598373|12.778994|5.946507|6.476809|4.602512|5.519149|4.324783|3.303777|2.751847|9.085001|7.611398|0.216140|0.215215|0.174020|0.500000|
|4.768946|5.679842|13.068008|17.611832|12.604327|5.733356|4.571869|3.550370|3.149472|2.792549|4.635057|3.667537|0.131259|0.104849|0.137101|0.132020|0.500000|
|4.294009|4.788824|8.154417|9.618265|26.017196|9.335192|5.730569|4.482519|4.254075|3.798046|4.705087|3.653150|0.108488|0.099064|0.136989|0.107162|0.244556|0.500000|
|4.171598|5.382259|7.768033|6.812767|12.317709|17.478512|9.024416|6.040689|5.162969|4.259289|6.885693|5.503687|0.099065|0.102515|0.121683|0.123239|0.151289|0.209494|0.500000|
|4.074502|4.551072|6.309572|5.698298|12.646188|17.654671|8.947523|7.330103|7.564207|6.238329|5.523799|4.352432|0.096128|0.101286|0.129888|0.102564|0.131230|0.237354|0.301715|0.500000|
|5.039977|5.035015|5.326174|3.783721|5.879774|5.497569|9.169712|17.718974|8.924996|5.904596|7.210776|6.479813|0.109008|0.152966|0.148465|0.120073|0.086796|0.101594|0.130964|0.144203|0.500000|
|2.749986|2.713970|3.485877|2.778101|4.665901|4.083265|4.140468|5.170779|8.482095|18.025377|3.160294|2.869062|0.067276|0.075531|0.086312|0.066493|0.069641|0.093463|0.099902|0.139710|0.124773|0.500000|
|4.319632|5.482583|5.790126|3.848066|5.397349|5.056716|7.122553|6.416215|4.550486|3.611003|9.074670|17.717327|0.098894|0.124727|0.111500|0.147900|0.088951|0.093466|0.147082|0.119495|0.190174|0.084331|0.500000|
|5.067325|7.065618|6.881804|4.102008|5.179425|4.287930|5.541165|4.658022|3.471940|2.862180|9.089275|17.705902|0.119034|0.146789|0.118317|0.234090|0.095138|0.089023|0.123044|0.098753|0.137462|0.068721|0.289011|0.500000|
493.951927
-2481.201389
898.120892
-69.452216
-1158.580785
664.143377
-494.437409
2.000983
400FFFFFFFFFFFFB
41A43078FDFFFFFD
413E0C9C447711D8
408FB00000000000
4010000000000000
41134FD000000000