Version2.5
2022-09-30T02:50:41Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
08-Sep-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1=CC2=C(CC(=C)C=C2)N=N1
RHF
6-31G(d)
(6D,7F)
CC1=CC2=C(CC(=C)C=C2)N=N1
C1[X(C10H10N2)]
60
C1
200
CC1=CC2=C(CC(=C)C=C2)N=N1
C=C1C=Cc2c(C1)nnc(c2)C
Cc1cc2C=CC(=C)Cc2nn1
InChIKey=CTKRVUNLZWFBNP-UHFFFAOYSA-N
InChI=1S/C10H10N2/c1-7-3-4-9-6-8(2)11-12-10(9)5-7/h3-4,6H,1,5H2,2H3
InChI=1/C10H10N2/c1-7-3-4-9-6-8(2)11-12-10(9)5-7/h3-4,6H,1,5H2,2H3
CC1=CC2=C(CC(=C)C=C2)N=N1
C01[X(C10H10N2)]
60
C1
200
CC1=CC2=C(CC(=C)C=C2)N=N1
C[C@@H]1CC[C@@H]2[C@@H](C1)NN[C@@H](C2)C
C[C@@H]1CC[C@H]2C[C@@H](C)NN[C@@H]2C1
InChIKey=RZHHTNWOJARYBK-DOLQZWNJSA-N
InChI=1S/C10H20N2/c1-7-3-4-9-6-8(2)11-12-10(9)5-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1
InChI=1/C10H20N2/c1-7-3-4-9-6-8(2)11-12-10(9)5-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1
4.928781795764D+02
-2.435330298588D+03
642.6565392300
-493.3484848
1-A
2193.0257
42
158
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|
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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|
0.07604 0.12218 0.16611 0.23906 0.24971 0.25219 0.26579 0.28760 0.29762 0.30056 0.31411 0.32337 0.32552 0.34892 0.38872 0.40055 0.41022 0.43338 0.43723 0.47213 0.51793 0.52368 0.52807 0.53796 0.63282 0.64264 0.66067 0.68768 0.71975 0.72928 0.74450 0.74874 0.77233 0.78526 0.78911 0.79621 0.80917 0.81510 0.82775 0.84346 0.87198 0.87963 0.90238 0.90612 0.92445 0.94264 0.96722 0.97422 0.98140 0.99702 1.02961 1.04673 1.06842 1.08466 1.09300 1.10373 1.11267 1.11926 1.13043 1.14560 1.16297 1.18293 1.19475 1.19708 1.20351 1.20535 1.21973 1.23137 1.24044 1.24797 1.29656 1.31616 1.36036 1.39281 1.42281 1.43651 1.47028 1.50526 1.52252 1.53106 1.59718 1.63433 1.63983 1.65404 1.68298 1.71852 1.72344 1.74387 1.77901 1.80982 1.82911 1.88727 1.91372 1.96131 2.00845 2.03234 2.07132 2.10793 2.11751 2.12987 2.15619 2.18087 2.19085 2.21216 2.22709 2.23756 2.26598 2.27731 2.32472 2.37207 2.39114 2.42025 2.46918 2.49288 2.49768 2.52165 2.54081 2.58048 2.62129 2.62535 2.66004 2.67290 2.68308 2.70249 2.71139 2.71366 2.75414 2.78361 2.81549 2.82753 2.91839 2.92400 2.97945 2.99511 3.06777 3.11781 3.13272 3.17883 3.20503 3.25474 3.27257 3.30637 3.43024 3.49283 3.68145 3.90309 4.25064 4.50828 4.53749 4.55184 4.58717 4.61779 4.65469 4.77159 4.80561 4.83521 4.95620 5.16744
10.48555
-1.5744 3.9293 -0.1924
4.2374
|XX|YY|ZZ|XY|XZ|YZ|
-62.9454 -71.6324 -72.7304 7.3809 -0.2944 0.1562
|XX|YY|ZZ|XY|XZ|YZ|
6.1574 -2.5297 -3.6277 7.3809 -0.2944 0.1562
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-1.3519 21.6974 -1.7693 -15.4638 14.5698 6.9816 5.6449 -3.6219 0.1163 0.4287
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2186.8731 -565.5967 -110.5468 15.3761 -29.3520 27.6382 -4.2710 6.5548 4.0237 -469.6078 -421.7704 -118.0479 -0.7833 -2.3326 4.8605
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|
64.7474 84.7284 146.6903 173.2665 261.0178 325.8601 362.1739 374.8011 454.6825 475.2820 489.9414 558.8445 587.1628 619.3899 675.3425 739.0465 781.4081 814.7951 839.7479 882.1082 913.8799 952.1637 1028.1886 1039.1335 1049.1914 1067.4496 1076.4734 1105.0144 1124.2072 1172.8423 1198.6788 1251.9705 1307.4144 1324.4564 1352.5732 1400.9693 1433.6888 1457.9214 1506.8068 1553.6128 1567.3940 1601.3639 1611.6446 1614.2778 1627.2344 1630.6719 1767.2754 1803.3043 1839.7100 1883.0131 3181.1129 3207.1228 3257.3041 3292.4613 3321.4802 3334.2729 3357.9319 3367.0299 3380.1653 3412.7136
3.4014 1.0619 3.0495 3.6225 3.0891 3.6953 2.8564 2.5578 4.5455 3.4134 3.9726 6.0511 3.2676 3.7656 2.7929 4.3465 1.7985 5.3517 2.4300 3.1425 1.4923 4.5067 1.4630 2.7145 1.5424 1.9095 1.8338 1.7756 1.3225 1.5532 4.3979 1.8936 1.3119 1.2604 2.0004 2.7243 1.8559 2.8389 2.4111 1.6029 1.6855 1.2817 1.1789 4.1969 1.1024 1.0450 7.7249 6.0736 6.2468 5.7191 1.0732 1.0403 1.1022 1.0916 1.1001 1.0625 1.0873 1.0935 1.0989 1.1173
0.0084 0.0045 0.0387 0.0641 0.1240 0.2312 0.2208 0.2117 0.5537 0.4543 0.5618 1.1134 0.6637 0.8512 0.7505 1.3987 0.6470 2.0933 1.0096 1.4407 0.7343 2.4073 0.9112 1.7270 1.0004 1.2819 1.2520 1.2774 0.9848 1.2588 3.7231 1.7488 1.3213 1.3027 2.1562 3.1504 2.2476 3.5553 3.2253 2.2795 2.4396 1.9364 1.8041 6.4437 1.7198 1.6371 14.2152 11.6369 12.4569 11.9477 6.3984 6.3044 6.8900 6.9719 7.1506 6.9598 7.2232 7.3037 7.3974 7.6671
0.1884 0.2083 5.4327 0.0813 1.4824 0.3653 3.4168 1.1580 3.7621 0.0712 2.3960 3.5847 7.7856 5.2753 0.7743 7.7520 7.3986 4.6506 2.7493 3.4701 12.5821 15.1646 21.6437 9.7684 14.1293 5.5751 30.1773 1.0529 1.4951 2.9397 7.6863 0.4040 2.1674 4.3103 8.3463 2.4542 3.5477 5.8873 1.7024 3.7386 1.1479 3.8187 7.4807 94.4393 6.6003 6.4991 0.6690 9.5450 64.8111 1.4007 16.6622 31.2099 28.0078 7.1447 9.5740 11.8900 0.4229 9.5171 25.2334 15.0942
6.5513 0.4018 0.6939 2.5148 1.4784 1.3670 1.5005 12.0761 9.8254 0.1848 3.6733 2.8322 15.2372 1.4646 11.7510 1.8625 6.7571 15.4214 2.7441 5.0768 10.5507 9.2608 5.6584 22.0835 4.4369 3.1393 8.7271 6.9824 14.1435 1.8590 17.8105 1.5670 72.6432 30.9716 7.6019 23.9887 17.4901 131.8007 15.4681 4.0351 44.2927 19.8328 17.6644 44.8836 18.5484 22.1845 114.6371 18.1886 160.7823 779.7636 108.6150 166.9247 96.3059 47.6000 78.9620 96.3309 32.8879 76.5840 155.9052 101.2467
0.6977 0.7350 0.7250 0.5598 0.6202 0.6167 0.7054 0.4238 0.2665 0.7086 0.2143 0.7381 0.7034 0.4121 0.7479 0.5157 0.6192 0.2011 0.7494 0.7313 0.4671 0.5990 0.6143 0.2722 0.5783 0.6330 0.5526 0.2891 0.6657 0.7500 0.7493 0.3587 0.5086 0.5319 0.3320 0.5989 0.3217 0.2697 0.2942 0.7488 0.4094 0.7329 0.5997 0.3324 0.6067 0.7492 0.3220 0.7340 0.3484 0.2711 0.1976 0.0448 0.7500 0.4495 0.6523 0.1120 0.6319 0.4583 0.1950 0.7500
0.8219 0.8472 0.8406 0.7178 0.7656 0.7629 0.8273 0.5953 0.4208 0.8294 0.3529 0.8493 0.8259 0.5837 0.8558 0.6804 0.7649 0.3348 0.8567 0.8448 0.6367 0.7492 0.7611 0.4279 0.7328 0.7752 0.7119 0.4485 0.7993 0.8571 0.8567 0.5280 0.6742 0.6944 0.4985 0.7491 0.4868 0.4249 0.4547 0.8564 0.5809 0.8459 0.7498 0.4989 0.7552 0.8566 0.4871 0.8466 0.5167 0.4266 0.3300 0.0858 0.8571 0.6202 0.7895 0.2014 0.7744 0.6285 0.3264 0.8571
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 6 6 6 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
683.74475 2932.33549 3538.98297
0.99984 0.01792 -0.00019 -0.01792 0.99983 0.00309 0.00025 -0.00308 1.00000
1
0.12668 0.02954 0.02447
2.63950 0.61546 0.50996
93.16 121.91 211.05 249.29 375.55 468.84 521.09 539.26 654.19 683.82 704.92 804.05 844.80 891.16 971.67 1063.32 1124.27 1172.31 1208.21 1269.16 1314.87 1369.95 1479.33 1495.08 1509.55 1535.82 1548.81 1589.87 1617.48 1687.46 1724.63 1801.31 1881.08 1905.60 1946.05 2015.68 2062.76 2097.62 2167.96 2235.30 2255.13 2304.01 2318.80 2322.59 2341.23 2346.17 2542.72 2594.55 2646.93 2709.24 4576.91 4614.33 4686.53 4737.12 4778.87 4797.28 4831.32 4844.41 4863.30 4910.13
0.191560
0.200922
0.201866
0.156375
-493.156925
-493.147563
-493.146619
-493.192110
1.525776D-04
MUNgauss
RevisionA2.1
retrievium
30-Sep-2022
GDB_13 Smiles: CC1=CC2=C(CC(=C)C=C2)N=N1
RHF
6-31G(d)
(6D,10F)
C1
158.084398
|X|Y|Z|
20.564509 41.089821 9.040059
19.694333
10
|36.858105|
|12.650711|36.858105|
|7.510789|13.560052|36.858105|
|5.054285|8.018438|13.966380|36.858105|
|4.585308|7.186847|8.083116|13.488836|36.858105|
|3.365689|4.581188|5.079808|7.530635|12.611614|36.858105|
|2.930929|3.798917|4.499670|6.613547|7.525859|12.575881|36.858105|
|2.463536|3.048181|3.457803|4.565010|5.110504|7.640576|14.385963|36.858105|
|3.079605|3.963996|5.158005|7.810325|6.657223|7.511273|12.935688|7.819505|36.858105|
|3.780354|5.063956|7.607014|12.981595|7.658546|6.593786|7.760231|5.242804|14.338317|36.858105|
|5.238899|8.357135|7.017785|8.012799|14.664659|7.918115|5.165158|4.006352|4.583933|5.156379|53.358707|
|7.934598|14.587889|8.044990|6.960452|8.359775|5.229873|3.976621|3.213170|3.831158|4.534606|19.647966|53.358707|
|17.542954|8.865371|6.687453|4.618292|4.075276|3.085198|2.784285|2.372116|2.966081|3.625925|6.055782|8.300414|0.500000|
|17.626755|8.951005|5.576493|4.229558|4.147098|3.148593|2.699502|2.310313|2.748614|3.243630|6.845507|10.505738|0.300358|0.500000|
|17.542144|8.866511|6.682133|4.615389|4.077928|3.099066|2.740794|2.312783|2.931613|3.611265|6.058801|8.297042|0.301952|0.300334|0.500000|
|6.923613|8.827671|17.704667|8.928657|5.674052|4.093850|3.883677|3.092850|4.671312|6.877915|6.842025|7.782800|0.188644|0.139644|0.188029|0.500000|
|3.161367|4.174926|4.547463|6.281504|9.038506|17.485966|8.976941|6.381414|6.356292|5.711332|9.142939|6.440115|0.079263|0.082844|0.083112|0.104467|0.500000|
|3.133764|4.122630|4.269992|5.659425|8.944567|17.616613|8.821757|7.122737|5.563384|4.944330|10.173775|6.726121|0.080400|0.083806|0.079115|0.097420|0.303588|0.500000|
|2.327423|2.844777|3.100336|3.938087|4.637223|6.965923|9.069475|17.714705|5.555146|4.200305|5.268266|4.198062|0.062021|0.061690|0.060451|0.076674|0.167470|0.211511|0.500000|
|2.254664|2.722572|3.116562|3.970729|4.145218|5.472291|9.080068|17.708210|7.135841|4.798428|4.548009|3.807187|0.061066|0.058528|0.059331|0.079876|0.134748|0.141454|0.289093|0.500000|
|2.682204|3.296152|4.162274|5.572319|4.838318|5.451675|8.700488|7.125403|17.708076|9.130017|4.956707|4.302571|0.072801|0.066967|0.071887|0.110519|0.137078|0.122580|0.141279|0.214745|0.500000|
|3.665223|4.604605|6.936749|8.713210|5.536248|4.813072|5.543015|4.220056|9.097801|17.711549|5.693575|5.358806|0.099967|0.086098|0.100064|0.205342|0.122214|0.107388|0.096526|0.113316|0.218884|0.500000|
492.877871
-2435.329472
875.197231
-68.750702
-1136.005073
642.656585
-493.348487
2.000955
BD017FFFFFFFFFFE
41AC0B72E9FFFFFA
41455E0E69249245
40B1BE0000000000
4018000000000000
418CEBDA87FFFFFE