Version2.5
2022-12-20T19:14:33Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
24-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=CN2N=CC(CC#C)=C2C1
RHF
6-31G(d)
(6D,7F)
CC1=CN2N=CC(CC#C)=C2C1
C1[X(C10H10N2)]
60
C1
200
CC1=CN2N=CC(CC#C)=C2C1
C#CCc1cnn2c1CC(=C2)C
CC1=Cn2ncc(CC#C)c2C1
InChIKey=QVDYHLHQVGZZOH-UHFFFAOYSA-N
InChI=1S/C10H10N2/c1-3-4-9-6-11-12-7-8(2)5-10(9)12/h1,6-7H,4-5H2,2H3
InChI=1/C10H10N2/c1-3-4-9-6-11-12-7-8(2)5-10(9)12/h1,6-7H,4-5H2,2H3
CC1=CN2N=CC(CC#C)=C2C1
C01[X(C10H10N2)]
60
C1
200
CC1=CN2N=CC(CC#C)=C2C1
CCC[C@@H]1CN[N@@]2[C@H]1C[C@@H](C2)C
CCC[C@@H]1CNN2C[C@@H](C)C[C@@H]12
InChIKey=AVCMVNZTDYWHBD-AEJSXWLSSA-N
InChI=1S/C10H20N2/c1-3-4-9-6-11-12-7-8(2)5-10(9)12/h8-11H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChI=1/C10H20N2/c1-3-4-9-6-11-12-7-8(2)5-10(9)12/h8-11H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
4.928077296596D+02
-2.429168779224D+03
639.5534277620
-493.2870257
1-A
2166.2617
42
158
200
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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|
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12.00584
-0.8286 -2.5778 0.5836
2.7699
|XX|YY|ZZ|XY|XZ|YZ|
-62.6606 -70.1603 -72.0359 4.4300 0.7474 1.7114
|XX|YY|ZZ|XY|XZ|YZ|
5.6249 -1.8747 -3.7503 4.4300 0.7474 1.7114
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-29.4496 -35.1558 3.4238 16.3158 11.1846 -1.5445 -0.9534 -3.3144 -6.1621 5.9488
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1859.7751 -939.5053 -119.7422 18.3736 12.3816 -16.7697 35.5786 4.6390 -1.7370 -419.8705 -344.4767 -182.6346 10.2275 -26.7285 2.3225
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158.08440
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|
23.1158 92.0374 120.2296 174.8382 217.2433 238.9162 283.6129 329.1631 352.7984 379.7306 481.2611 497.4800 550.4840 563.6578 709.5975 734.6031 765.0381 789.9810 806.7365 820.7565 917.4721 945.8845 947.9765 985.8467 1010.8666 1029.2171 1048.3767 1109.1448 1170.8534 1182.7840 1237.8782 1247.0173 1281.6836 1316.2715 1355.5351 1381.7745 1441.3142 1449.6846 1531.1695 1543.2516 1556.6414 1577.7214 1605.3037 1623.1012 1624.6397 1630.0065 1640.0332 1781.2379 1875.8021 2412.8838 3194.8846 3201.8122 3221.4650 3241.3803 3242.4088 3257.1257 3279.2121 3421.5278 3458.0025 3663.5460
3.3965 4.0545 3.6218 1.1115 2.9858 2.8808 3.2854 3.0064 3.2539 2.8385 3.6496 2.7836 4.1225 4.8631 3.7279 6.4885 4.5914 1.2855 1.3120 3.5130 5.2779 1.4470 4.1939 1.3567 3.9509 1.6388 1.8698 1.5326 1.4863 4.4470 2.3605 2.2031 1.1732 1.9820 1.1778 1.4334 1.8798 2.5204 2.7120 4.7524 3.8707 1.6099 1.1336 1.0442 1.1010 2.8732 1.3310 7.4187 6.5520 5.7119 1.0380 1.0651 1.0624 1.0980 1.1021 1.1023 1.1015 1.0972 1.1001 1.1699
0.0011 0.0202 0.0308 0.0200 0.0830 0.0969 0.1557 0.1919 0.2386 0.2412 0.4980 0.4059 0.7360 0.9103 1.1060 2.0630 1.5833 0.4727 0.5031 1.3943 2.6176 0.7628 2.2206 0.7769 2.3787 1.0228 1.2108 1.1109 1.2005 3.6655 2.1311 2.0185 1.1355 2.0232 1.2751 1.6125 2.3008 3.1209 3.7462 6.6687 5.5260 2.3611 1.7211 1.6208 1.7121 4.4978 2.1093 13.8682 13.5831 19.5932 6.2424 6.4334 6.4958 6.7968 6.8267 6.8898 6.9787 7.5681 7.7505 9.2517
1.5074 0.2627 0.4987 0.0315 0.6989 0.4055 0.4431 3.8616 3.8016 7.0728 6.4711 7.8957 2.6876 1.7570 9.2340 0.6702 8.1882 48.7419 51.5279 3.0207 53.5331 15.5861 0.5562 11.3273 2.9048 7.2044 4.2352 3.6961 0.4627 12.5879 4.3269 30.3048 1.2132 2.2170 3.6507 9.4064 21.4982 1.4661 13.1544 194.0197 9.3396 9.4828 6.0592 6.9674 1.9417 16.9521 2.5595 13.1211 15.2868 0.4916 49.7178 27.7804 19.2242 14.3265 28.5420 14.2383 27.3582 14.7347 7.8417 53.8725
2.1774 2.7545 2.3556 0.1497 5.0864 2.0233 0.6239 1.9643 1.4950 11.7041 2.0891 3.8766 0.7201 8.9294 3.4604 1.7845 11.6642 1.8742 3.5990 4.0945 7.0127 10.8485 12.2251 2.3418 2.6292 0.3744 2.5985 14.2078 0.4534 2.5845 2.4573 6.3955 6.1618 2.1517 5.2483 9.8196 6.3576 5.0917 10.0074 93.4920 7.1020 2.0351 20.4952 19.5315 18.9799 33.0229 10.3513 2.2321 92.2577 86.5976 161.2369 153.8351 125.7499 83.2944 86.2763 80.3314 85.4866 122.5742 91.7101 30.5452
0.7400 0.6824 0.7009 0.7221 0.7482 0.7242 0.7337 0.6658 0.7105 0.7472 0.5188 0.6418 0.2768 0.1571 0.7467 0.7255 0.6668 0.7478 0.6727 0.1417 0.1660 0.7456 0.1466 0.7498 0.4550 0.6248 0.4176 0.3159 0.7416 0.6386 0.2243 0.6348 0.7488 0.7313 0.5677 0.6106 0.2236 0.5371 0.6042 0.5430 0.1440 0.7427 0.5921 0.7499 0.5328 0.4298 0.7381 0.1238 0.2264 0.2833 0.0425 0.0960 0.0964 0.5997 0.7483 0.7211 0.7260 0.3012 0.3081 0.2353
0.8506 0.8113 0.8242 0.8386 0.8559 0.8400 0.8464 0.7994 0.8308 0.8553 0.6832 0.7818 0.4336 0.2715 0.8550 0.8409 0.8001 0.8557 0.8043 0.2482 0.2848 0.8543 0.2557 0.8570 0.6254 0.7691 0.5891 0.4802 0.8516 0.7794 0.3664 0.7766 0.8563 0.8448 0.7243 0.7582 0.3654 0.6989 0.7533 0.7038 0.2517 0.8524 0.7438 0.8571 0.6952 0.6012 0.8493 0.2203 0.3693 0.4415 0.0815 0.1752 0.1758 0.7498 0.8560 0.8380 0.8413 0.4630 0.4710 0.3809
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 7 7 6 6 6 6 6 6 6 1 1 1 1 1 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 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
1236.00072 2393.44678 3526.12489
0.99890 0.04682 0.00196 -0.04683 0.99890 0.00204 -0.00187 -0.00213 1.00000
1
0.07008 0.03619 0.02456
1.46015 0.75403 0.51182
33.26 132.42 172.98 251.55 312.56 343.75 408.06 473.59 507.60 546.35 692.43 715.76 792.02 810.98 1020.95 1056.93 1100.72 1136.61 1160.71 1180.89 1320.04 1360.92 1363.93 1418.41 1454.41 1480.81 1508.38 1595.81 1684.60 1701.76 1781.03 1794.18 1844.06 1893.82 1950.31 1988.07 2073.73 2085.77 2203.01 2220.39 2239.66 2269.99 2309.67 2335.28 2337.49 2345.22 2359.64 2562.80 2698.86 3471.60 4596.73 4606.69 4634.97 4663.62 4665.10 4686.28 4718.05 4922.82 4975.29 5271.03
0.190396
0.200534
0.201478
0.153496
-493.096630
-493.086492
-493.085548
-493.133530
1.609324D-04
MUNgauss
RevisionA2.1
retrievium
20-Dec-2022
GDB_13 Smiles: CC1=CN2N=CC(CC#C)=C2C1
RHF
6-31G(d)
(6D,10F)
C1
158.084398
|X|Y|Z|
36.887122 26.736383 9.526475
21.101009
8
|36.858105|
|12.728780|36.858105|
|7.518339|14.387145|36.858105|
|5.165156|8.562071|13.565909|53.358707|
|3.841720|5.399700|7.608324|19.600167|53.358707|
|3.354107|4.552045|5.505005|12.551220|19.810195|36.858105|
|3.686377|5.130004|5.516748|11.959149|11.401057|13.421296|36.858105|
|3.057918|3.904619|3.921502|7.103573|6.971198|7.278283|12.644070|36.858105|
|3.103169|3.822683|3.599389|5.994042|5.502704|5.022231|7.634399|12.926566|36.858105|
|3.011979|3.544802|3.229510|5.058910|4.571734|3.916239|5.367215|7.159216|16.045687|36.858105|
|5.013673|8.109239|8.360347|19.371858|11.592038|8.738107|13.920791|7.301911|6.182340|4.942701|36.858105|
|7.169413|12.466119|8.176817|11.296051|7.353812|5.176082|6.933462|5.288052|5.390329|4.872125|12.663775|36.858105|
|17.575870|8.894005|7.056523|6.399644|4.985162|3.115792|3.270014|2.713464|2.701168|2.608371|4.257663|5.355732|0.500000|
|17.529511|8.890252|5.885017|6.069747|4.674920|3.086553|3.434816|2.936606|3.089024|3.090281|4.517838|6.441620|0.301286|0.500000|
|17.528728|8.889171|5.884214|6.070364|4.671416|3.083325|3.431614|2.937312|2.990827|2.919852|4.517229|6.440292|0.301290|0.302432|0.500000|
|6.425642|8.738422|17.805890|12.072192|9.115947|4.730826|4.417778|3.298086|3.023785|2.748634|5.831214|5.625363|0.194892|0.142671|0.142644|0.500000|
|2.826496|3.630070|4.276967|8.397594|12.567108|17.766934|8.510569|6.361362|4.433913|3.518907|5.901570|4.025660|0.074152|0.073186|0.073093|0.107883|0.500000|
|2.670778|3.320721|3.428112|6.100034|6.456359|6.899171|8.952315|17.553949|9.121752|5.996835|5.580050|4.185763|0.067250|0.071831|0.070858|0.082805|0.191864|0.500000|
|2.893293|3.607166|3.590763|6.259062|6.151313|6.060569|8.873634|17.525839|9.129412|6.011198|6.109602|4.770021|0.071594|0.076231|0.079246|0.085081|0.153672|0.304596|0.500000|
|2.854706|3.223428|2.896069|4.357341|3.934369|3.252821|4.191609|5.124163|8.489215|18.025932|4.058405|4.237919|0.068879|0.083217|0.077332|0.069541|0.082313|0.126338|0.126547|0.500000|
|6.399832|8.744376|6.196402|8.508822|6.160541|4.489988|5.971810|5.052365|5.200544|4.771465|8.800722|17.537716|0.134282|0.157502|0.184416|0.129522|0.100775|0.109758|0.136396|0.116526|0.500000|
|6.387475|8.733253|6.196815|8.515019|6.174486|4.505751|5.999757|5.057125|5.784594|5.654537|8.822505|17.552632|0.134109|0.184019|0.157192|0.129525|0.101131|0.113639|0.122709|0.140335|0.302695|0.500000|
492.807771
-2429.168891
872.271425
-68.750808
-1132.840503
639.553474
-493.287029
2.000973
403FFFFFFFFFFFFA
41AC04165DFFFFFD
4145587290C30C2E
4096FC0000000001
C024000000000000
413B63F900000000