Version2.5
2023-01-04T14:28:59Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
01-Jan-2023
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1=NC2C(N1)C2(CC=C)C#C
RHF
6-31G(d)
(6D,7F)
CC1=NC2C(N1)C2(CC=C)C#C
C1[X(C10H12N2)]
66
C1
204
CC1=NC2C(N1)C2(CC=C)C#C
C=CCC1(C#C)C2C1NC(=N2)C
CC1=NC2C(N1)C2(CC=C)C#C
InChIKey=QYYPKCWMAIIXKX-UHFFFAOYSA-N
InChI=1S/C10H12N2/c1-4-6-10(5-2)8-9(10)12-7(3)11-8/h2,4,8-9H,1,6H2,3H3,(H,11,12)
InChI=1/C10H12N2/c1-4-6-10(5-2)8-9(10)12-7(3)11-8/h2,4,8-9H,1,6H2,3H3,(H,11,12)/f/h11H
CC1=NC2C(N1)C2(CC=C)C#C
C01[X(C10H12N2)]
66
C1
204
CC1=NC2C(N1)C2(CC=C)C#C
CCC[C@]1(CC)[C@H]2[C@@H]1N[C@@H](N2)C
CCC[C@@]1(CC)[C@H]2N[C@H](C)N[C@@H]12
InChIKey=DPLXNDLFXVWDHT-MSLAYNRJSA-N
InChI=1S/C10H20N2/c1-4-6-10(5-2)8-9(10)12-7(3)11-8/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+,10-
InChI=1/C10H20N2/c1-4-6-10(5-2)8-9(10)12-7(3)11-8/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+,10-
4.940122590578D+02
-2.493889952560D+03
670.5015507351
-494.433025
1-A
2101.4878
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|
-15.58652 -15.53608 -11.31339 -11.27143 -11.26070 -11.25953 -11.23779 -11.23164 -11.22497 -11.22134 -11.21410 -11.20958 -1.33597 -1.16224 -1.14966 -1.06324 -1.02450 -0.99133 -0.94808 -0.83425 -0.82997 -0.78090 -0.75559 -0.72111 -0.70685 -0.67795 -0.63279 -0.61853 -0.60188 -0.59341 -0.58305 -0.55145 -0.54747 -0.52965 -0.51448 -0.49833 -0.47059 -0.46318 -0.40428 -0.39549 -0.37401 -0.35105 -0.31737
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.18028 0.19000 0.20794 0.22950 0.23661 0.26576 0.27039 0.27865 0.28255 0.29053 0.29893 0.31423 0.32286 0.32730 0.34931 0.36140 0.36850 0.39081 0.40205 0.42978 0.43389 0.46493 0.48217 0.50473 0.53242 0.53588 0.55396 0.62980 0.66798 0.68013 0.70803 0.72288 0.74242 0.74716 0.76590 0.77726 0.79336 0.81671 0.82005 0.82300 0.84353 0.86177 0.87711 0.88337 0.90190 0.90974 0.93332 0.95143 0.96358 0.97255 0.98264 1.00786 1.01765 1.03420 1.04239 1.05622 1.09446 1.11352 1.11953 1.13529 1.13690 1.14494 1.15072 1.16910 1.17052 1.17876 1.19427 1.21239 1.22283 1.23563 1.23991 1.26649 1.28642 1.30319 1.33020 1.36780 1.40456 1.44491 1.51087 1.52547 1.53816 1.57198 1.61535 1.63109 1.66939 1.68627 1.70592 1.74427 1.77638 1.78172 1.80440 1.82942 1.86126 1.87181 1.90437 1.93102 1.96782 2.03526 2.04229 2.06810 2.10737 2.11005 2.14367 2.15416 2.18140 2.22248 2.24581 2.26277 2.27635 2.29009 2.30945 2.31224 2.33571 2.36853 2.39599 2.43519 2.45273 2.47669 2.49175 2.54437 2.55200 2.56875 2.58881 2.62328 2.66997 2.73427 2.74431 2.78768 2.80372 2.80921 2.83183 2.85384 2.88338 2.91483 2.94301 2.98380 2.99676 3.07843 3.13647 3.14557 3.16619 3.19004 3.21700 3.23024 3.27189 3.35268 3.45744 3.46837 3.85214 4.42789 4.55141 4.56855 4.58049 4.65047 4.71233 4.79771 4.84730 4.90534 4.96996 4.98956 5.28821
13.54164
1.2404 -0.2373 2.7500
3.0261
|XX|YY|ZZ|XY|XZ|YZ|
-64.8355 -70.2882 -71.4685 3.6448 5.1875 0.9061
|XX|YY|ZZ|XY|XZ|YZ|
4.0286 -1.4242 -2.6044 3.6448 5.1875 0.9061
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
8.0810 -9.2841 12.9315 -7.5428 -1.4252 10.0665 4.5167 -1.0614 -4.6803 -0.5253
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1579.9441 -882.8772 -247.7539 88.3316 13.9430 26.1075 -15.2471 26.2977 0.7640 -374.3476 -337.3839 -185.3281 5.8227 12.9310 -11.9770
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|
56.5780 82.2628 116.1438 129.4552 139.6785 180.9304 206.6165 282.7313 331.4662 373.0400 429.8668 458.7054 475.8661 515.8925 575.1784 633.3474 642.9200 706.6701 741.5746 766.9800 820.3109 833.3862 872.1614 930.3894 982.8265 1012.8023 1023.2425 1051.2230 1072.1071 1081.9320 1139.8440 1149.2011 1167.9437 1170.1888 1200.4758 1222.6918 1253.3483 1291.9142 1371.5744 1385.3998 1398.0182 1435.8320 1459.2907 1479.7485 1531.7691 1559.8180 1591.8983 1594.2599 1623.6405 1629.2841 1633.6891 1873.9798 1878.3910 2406.1257 3211.9737 3228.1844 3264.9861 3268.8612 3324.5540 3333.8317 3347.8318 3377.9373 3392.4120 3404.3881 3664.4839 3859.3342
3.6444 2.7542 2.2164 3.1623 1.3981 2.5744 3.2114 3.5456 3.4349 2.7681 1.4291 2.0604 2.9252 4.3676 4.1636 1.8244 3.8329 3.1136 3.9148 1.3332 1.3259 3.7410 4.7800 1.8189 1.5994 2.1477 3.7023 3.1888 1.3420 1.7891 1.3779 2.1033 1.8555 1.8410 1.8286 2.1814 1.5977 2.1123 1.9248 1.5570 1.7556 1.2919 1.7133 1.5314 2.3413 1.3734 1.6858 1.2344 1.0486 1.2000 1.0987 8.1166 4.2707 5.7876 1.0418 1.0618 1.1023 1.0997 1.0604 1.1011 1.0950 1.0922 1.0952 1.1159 1.1681 1.0788
0.0069 0.0110 0.0176 0.0312 0.0161 0.0497 0.0808 0.1670 0.2224 0.2270 0.1556 0.2554 0.3903 0.6849 0.8116 0.4312 0.9335 0.9161 1.2685 0.4621 0.5257 1.5309 2.1423 0.9277 0.9103 1.2980 2.2839 2.0762 0.9089 1.2339 1.0548 1.6366 1.4913 1.4853 1.5527 1.9214 1.4788 2.0772 2.1334 1.7607 2.0216 1.5693 2.1496 1.9757 3.2367 1.9688 2.5170 1.8485 1.6287 1.8768 1.7277 16.7939 8.8781 19.7416 6.3326 6.5192 6.9230 6.9235 6.9052 7.2103 7.2312 7.3430 7.4259 7.6201 9.2416 9.4669
0.3906 0.6714 1.8478 0.5034 0.5434 3.3479 0.5275 2.1748 3.5531 7.2084 182.3941 6.1567 69.9048 1.1979 23.6820 2.0706 3.1488 31.2880 8.7905 56.1048 37.3559 17.1349 24.4399 14.0490 4.9009 3.3602 2.5981 2.9953 43.5796 12.7907 10.1471 27.8255 2.5638 19.4912 9.1930 31.1366 4.3936 1.5076 14.9221 3.0863 8.1433 1.2312 0.5295 8.4579 42.5089 3.0813 96.0781 15.3112 7.0551 20.9342 7.1244 176.6571 10.1875 11.2031 19.2011 26.6037 28.8994 19.3189 17.9163 6.9678 3.7739 12.3541 17.4757 25.6210 71.0059 34.1303
2.6403 9.1371 0.9980 2.6462 1.9304 4.0799 4.5439 2.9318 2.2223 1.3134 2.1735 4.4323 5.8398 1.8121 8.6490 11.1024 5.6863 3.8403 2.3151 4.9033 3.3648 7.2143 4.3443 6.1867 3.9315 7.8608 3.4287 6.5933 1.9680 5.3282 10.2891 3.7919 6.6662 2.3084 11.3064 4.5855 2.0111 14.2321 3.4598 5.8876 9.5478 25.6652 2.7477 4.1843 15.0906 9.5580 4.9746 15.8816 17.4742 17.9272 7.8672 12.3239 39.8318 208.5973 134.1567 69.8939 58.4478 89.8629 64.4158 64.3278 74.7549 81.8311 101.1168 78.3153 28.4484 84.1004
0.7500 0.7442 0.6143 0.7482 0.7484 0.7271 0.7386 0.4866 0.7020 0.7500 0.7440 0.1521 0.3950 0.6693 0.5471 0.5265 0.3500 0.6422 0.4458 0.7349 0.6393 0.5305 0.6580 0.5688 0.3087 0.4770 0.7454 0.2527 0.7332 0.5095 0.3738 0.7466 0.1324 0.3076 0.6000 0.1894 0.6362 0.3381 0.5449 0.3760 0.7226 0.4180 0.5115 0.6083 0.2305 0.3247 0.7451 0.3417 0.7500 0.7304 0.7484 0.2003 0.1803 0.2889 0.0357 0.0745 0.6668 0.6294 0.1389 0.6868 0.2509 0.5060 0.1711 0.5923 0.2406 0.2977
0.8571 0.8534 0.7610 0.8559 0.8561 0.8420 0.8497 0.6546 0.8249 0.8571 0.8532 0.2640 0.5664 0.8019 0.7073 0.6898 0.5185 0.7822 0.6167 0.8472 0.7800 0.6932 0.7937 0.7251 0.4718 0.6459 0.8541 0.4034 0.8460 0.6751 0.5441 0.8549 0.2339 0.4705 0.7500 0.3185 0.7777 0.5054 0.7054 0.5466 0.8390 0.5896 0.6768 0.7565 0.3746 0.4902 0.8539 0.5093 0.8571 0.8442 0.8561 0.3337 0.3056 0.4482 0.0690 0.1386 0.8001 0.7725 0.2439 0.8143 0.4012 0.6720 0.2922 0.7440 0.3878 0.4588
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 6 7 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 12.00000 14.00307 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
1250.13309 2396.29656 3182.16617
0.99997 0.00182 0.00686 -0.00185 0.99999 0.00468 -0.00685 -0.00469 0.99997
1
0.06928 0.03614 0.02722
1.44364 0.75314 0.56714
81.40 118.36 167.11 186.26 200.97 260.32 297.27 406.79 476.91 536.72 618.48 659.97 684.67 742.25 827.55 911.25 925.02 1016.74 1066.96 1103.51 1180.24 1199.06 1254.85 1338.62 1414.07 1457.20 1472.22 1512.48 1542.52 1556.66 1639.98 1653.44 1680.41 1683.64 1727.22 1759.18 1803.29 1858.78 1973.39 1993.28 2011.44 2065.84 2099.59 2129.03 2203.87 2244.23 2290.39 2293.78 2336.06 2344.18 2350.51 2696.24 2702.59 3461.88 4621.31 4644.64 4697.59 4703.16 4783.29 4796.64 4816.78 4860.10 4880.92 4898.16 5272.37 5552.72
0.213358
0.224519
0.225463
0.176052
-494.219667
-494.208506
-494.207562
-494.256973
1.657253D-04
MUNgauss
RevisionA2.1
retrievium
04-Jan-2023
GDB_13 Smiles: CC1=NC2C(N1)C2(CC=C)C#C
RHF
6-31G(d)
(6D,10F)
C1
160.100048
|X|Y|Z|
35.658094 25.182588 13.993148
23.248306
6
|36.858105|
|12.741219|36.858105|
|7.786155|15.065643|53.358707|
|5.243371|8.766359|18.034138|36.858105|
|5.168599|8.408969|10.956713|12.730041|36.858105|
|7.646745|13.773039|11.577481|8.348129|13.332414|53.358707|
|4.476653|6.632419|10.226948|12.523933|12.503511|10.218935|36.858105|
|4.549602|6.018789|8.532791|7.127012|7.108929|8.430809|12.487077|36.858105|
|3.933062|4.797306|7.456666|5.758014|4.922057|6.044180|7.558272|12.653412|36.858105|
|3.135559|3.614777|5.414871|4.206056|3.798520|4.706688|5.331199|7.608387|14.453544|36.858105|
|3.349449|4.469121|6.855257|7.647854|7.668136|6.848232|13.101424|7.605107|6.036873|4.988140|36.858105|
|2.775619|3.513568|5.305026|5.384206|5.406097|5.306045|7.210744|5.353726|4.746372|4.336283|16.036699|36.858105|
|17.640061|9.002441|10.066910|4.802853|4.352669|7.687296|4.005933|4.101702|3.818355|3.074144|3.092236|2.601242|0.500000|
|17.537128|8.919285|8.286102|4.546950|4.684868|9.145425|4.272973|4.711435|4.032583|3.260354|3.224454|2.685724|0.300266|0.500000|
|17.561627|8.943386|8.186041|4.506578|4.679704|9.410129|3.856918|3.774780|3.261616|2.688520|3.012903|2.550095|0.299102|0.301538|0.500000|
|4.246041|6.178613|12.087170|17.757736|8.362322|8.048500|8.512483|5.424984|4.888605|3.802379|7.186370|5.542044|0.113044|0.102709|0.105605|0.500000|
|4.186640|5.967439|7.821570|8.315629|17.747045|12.092132|8.443502|5.398586|4.009066|3.284972|7.149421|5.541873|0.100023|0.106758|0.111313|0.194686|0.500000|
|6.988411|9.183776|8.341677|5.978417|8.966888|26.029851|6.175467|5.770024|4.104811|3.305199|4.444530|3.556807|0.141241|0.193598|0.183889|0.127251|0.199902|0.500000|
|3.818599|4.733889|6.397562|5.385960|5.956010|7.109606|8.921250|17.557255|8.908381|7.233201|7.139050|5.417081|0.095271|0.112532|0.091630|0.122229|0.138097|0.145369|0.500000|
|5.743259|7.422580|9.269057|6.584540|6.892749|9.919624|8.868140|17.577208|8.979125|6.002066|5.591098|4.209738|0.137616|0.175050|0.126317|0.136001|0.142355|0.197111|0.304008|0.500000|
|4.231302|5.137495|8.673800|6.132523|4.738588|5.971610|6.709004|8.679668|17.674294|9.172442|5.279042|4.229170|0.119298|0.116533|0.095662|0.147548|0.106405|0.109149|0.172114|0.208553|0.500000|
|2.863430|3.271549|4.724477|3.748609|3.595922|4.442920|4.912723|6.886877|9.082589|17.689095|4.846749|4.369639|0.076591|0.083685|0.069504|0.094414|0.088672|0.088878|0.216288|0.151974|0.173564|0.500000|
|2.841360|3.184946|4.826585|3.650977|3.229723|4.063021|4.278804|5.466693|9.104451|17.711306|4.108698|3.726908|0.079323|0.081368|0.068252|0.094889|0.078925|0.079005|0.142759|0.129733|0.218875|0.289116|0.500000|
|2.407430|2.947648|4.396638|4.206388|4.220389|4.396846|5.150657|4.187588|3.896708|3.750960|8.487260|18.028304|0.063272|0.064942|0.062238|0.123201|0.123254|0.083381|0.120169|0.095466|0.098150|0.106958|0.092791|0.500000|
494.012058
-2493.889890
904.436919
-69.493709
-1164.934623
670.501599
-494.433024
2.000852
4037FFFFFFFFFFFC
41A3AF8927FFFFFC
413D4CB453594D5F
408067FFFFFFFFFF
4014000000000001
40E9F70000000000