Version2.5
2022-06-13T21:08:06Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
04-Jun-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: C=C1C=CC2C1NCCC2C#N
RHF
6-31G(d)
(6D,7F)
C=C1C=CC2C1NCCC2C#N
C1[X(C10H12N2)]
66
C1
204
C=C1C=CC2C1NCCC2C#N
N#CC1CCNC2C1C=CC2=C
C=C1C=CC2C(CCNC12)C#N
InChIKey=QPXKRPKZERCKEZ-UHFFFAOYSA-N
InChI=1S/C10H12N2/c1-7-2-3-9-8(6-11)4-5-12-10(7)9/h2-3,8-10,12H,1,4-5H2
InChI=1/C10H12N2/c1-7-2-3-9-8(6-11)4-5-12-10(7)9/h2-3,8-10,12H,1,4-5H2
C=C1C=CC2C1NCCC2C#N
C01[X(C10H12N2)]
66
C1
204
C=C1C=CC2C1NCCC2C#N
NC[C@@H]1CCN[C@@H]2[C@@H]1CC[C@@H]2C
C[C@H]1CC[C@@H]2[C@H](CN)CCN[C@@H]12
InChIKey=XKMITGAJTYXXID-QEYWKRMJSA-N
InChI=1S/C10H20N2/c1-7-2-3-9-8(6-11)4-5-12-10(7)9/h7-10,12H,2-6,11H2,1H3/t7-,8-,9+,10-/m0/s1
InChI=1/C10H20N2/c1-7-2-3-9-8(6-11)4-5-12-10(7)9/h7-10,12H,2-6,11H2,1H3/t7-,8-,9+,10-/m0/s1
4.940911420357D+02
-2.520285971352D+03
683.8268228723
-494.5157405
1-A
1879.2515
43
161
204
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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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12.14842
-0.8689 1.4687 -4.2281
4.5594
|XX|YY|ZZ|XY|XZ|YZ|
-73.2251 -72.7452 -75.8520 8.2507 -7.2135 3.4501
|XX|YY|ZZ|XY|XZ|YZ|
0.7156 1.1956 -1.9112 8.2507 -7.2135 3.4501
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-23.9445 8.0262 -12.1632 -9.4666 14.3630 -15.1042 -3.6779 10.4367 -18.8139 13.7141
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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|
90.4056 110.7688 152.1935 220.2870 249.8190 296.1407 353.5677 396.1139 428.0261 441.8641 489.0535 551.9249 608.0281 662.9502 701.5633 730.0862 761.9091 783.3743 854.1149 895.9804 926.3313 928.8504 946.0468 996.2173 1023.5551 1055.9598 1087.9308 1098.1521 1115.0501 1133.0900 1178.4547 1186.0067 1223.4727 1247.8408 1269.2676 1316.5807 1350.4546 1377.9695 1411.8865 1434.9508 1463.8933 1485.1028 1495.2379 1509.5223 1511.3118 1534.5221 1552.7813 1584.6864 1629.8898 1643.3235 1646.3428 1790.8349 1897.3545 2606.0821 3155.0449 3201.4773 3208.3381 3227.3926 3237.9997 3260.5716 3274.4361 3335.2176 3380.4550 3404.4360 3418.2131 3738.8362
5.1346 5.7909 4.9444 2.9988 3.1009 2.8392 3.2106 2.4592 4.8569 3.6186 3.5065 3.2275 3.5340 3.3434 3.3494 2.0172 1.9710 3.3445 2.0647 1.5234 2.0111 2.4872 2.0959 2.1627 1.7141 1.3949 2.0701 1.5071 2.4152 2.3243 2.1953 1.5286 1.7490 1.7378 2.4123 1.5269 1.2354 1.6821 1.5036 1.3104 1.4679 1.5860 1.6440 1.3486 1.4421 1.4474 1.3740 1.2319 1.1115 1.1499 1.2375 6.0345 6.1743 12.6918 1.0830 1.0839 1.0673 1.0656 1.0845 1.0977 1.1068 1.0622 1.0881 1.1049 1.1170 1.0749
0.0247 0.0419 0.0675 0.0857 0.1140 0.1467 0.2365 0.2273 0.5243 0.4163 0.4941 0.5793 0.7698 0.8658 0.9713 0.6335 0.6741 1.2093 0.8874 0.7206 1.0168 1.2643 1.1052 1.2646 1.0581 0.9164 1.4436 1.0708 1.7693 1.7582 1.7963 1.2668 1.5425 1.5943 2.2897 1.5594 1.3275 1.8818 1.7659 1.5898 1.8534 2.0609 2.1656 1.8106 1.9407 2.0081 1.9519 1.8228 1.7398 1.8297 1.9763 11.4026 13.0959 50.7865 6.3516 6.5457 6.4730 6.5393 6.6994 6.8755 6.9918 6.9616 7.3262 7.5451 7.6898 8.8531
2.3815 4.7489 2.6028 2.5791 0.6229 2.2924 1.6025 3.1576 5.3702 2.5174 0.5247 1.3704 2.5004 6.2343 6.7021 1.8436 14.2499 12.7201 8.2503 22.0650 20.9556 30.1660 35.3521 1.7340 14.5100 49.0185 7.3596 9.1606 2.3176 10.7210 1.7515 7.6856 18.9610 1.6542 26.3736 1.0635 5.0701 1.8724 2.2102 2.7152 7.2104 3.8417 4.8409 2.6825 6.1501 13.4636 2.8206 0.9269 12.5554 5.1689 23.5792 1.3454 16.1943 13.3596 24.4643 16.0439 29.1262 32.5091 26.0159 49.0989 46.0432 10.6693 2.2198 18.4198 11.8340 0.3154
9.3168 2.9454 1.9823 1.6457 4.1706 1.8939 1.6824 1.1815 2.4135 2.3843 6.6465 5.2963 2.1377 10.4568 16.4656 4.3882 6.9215 1.9830 7.4320 7.4656 2.9951 1.6948 1.8030 2.8861 5.4755 4.8315 2.2546 4.8555 2.4470 3.7087 5.8299 15.8481 14.7953 2.6918 6.9770 10.8860 8.2579 12.6510 4.8135 9.7402 4.2949 1.3691 2.5511 0.9481 5.4608 9.7857 1.8009 40.9101 15.9295 5.6607 2.2577 56.4503 219.6670 60.2632 66.6638 34.5828 74.0786 89.9726 128.8083 126.1593 81.9079 105.4456 71.7099 151.5899 81.0090 53.5720
0.7500 0.7490 0.4956 0.7444 0.6911 0.5589 0.7488 0.6175 0.3090 0.4373 0.5697 0.5615 0.6563 0.2541 0.4756 0.6239 0.1351 0.7500 0.1117 0.5262 0.6749 0.5834 0.7499 0.4599 0.4379 0.6971 0.6481 0.6886 0.4485 0.7304 0.4383 0.6834 0.4126 0.7494 0.4799 0.5182 0.3919 0.5387 0.7482 0.6692 0.3759 0.3018 0.4798 0.7123 0.7062 0.6356 0.7193 0.4523 0.7411 0.7267 0.6713 0.2119 0.2887 0.2589 0.2635 0.2616 0.2784 0.1868 0.2042 0.3649 0.6076 0.1349 0.7438 0.1741 0.7470 0.2832
0.8571 0.8565 0.6627 0.8534 0.8173 0.7171 0.8563 0.7635 0.4722 0.6085 0.7259 0.7192 0.7925 0.4052 0.6446 0.7684 0.2380 0.8571 0.2009 0.6896 0.8059 0.7369 0.8571 0.6300 0.6090 0.8215 0.7865 0.8156 0.6193 0.8442 0.6094 0.8119 0.5841 0.8568 0.6485 0.6826 0.5631 0.7002 0.8560 0.8019 0.5464 0.4636 0.6485 0.8320 0.8278 0.7772 0.8368 0.6229 0.8513 0.8418 0.8033 0.3497 0.4481 0.4113 0.4171 0.4147 0.4355 0.3148 0.3391 0.5347 0.7559 0.2377 0.8531 0.2965 0.8552 0.4415
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 6 6 6 6 7 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
1236.69152 2107.54752 2760.15111
0.99886 0.04289 -0.02073 -0.04247 0.99889 0.02028 0.02157 -0.01937 0.99958
1
0.07004 0.04110 0.03138
1.45933 0.85632 0.65386
130.07 159.37 218.97 316.94 359.43 426.08 508.71 569.92 615.83 635.74 703.64 794.10 874.82 953.84 1009.39 1050.43 1096.22 1127.10 1228.88 1289.12 1332.78 1336.41 1361.15 1433.33 1472.67 1519.29 1565.29 1580.00 1604.31 1630.26 1695.53 1706.40 1760.30 1795.36 1826.19 1894.27 1943.00 1982.59 2031.39 2064.57 2106.22 2136.73 2151.31 2171.87 2174.44 2207.84 2234.11 2280.01 2345.05 2364.38 2368.72 2576.61 2729.87 3749.57 4539.41 4606.21 4616.08 4643.50 4658.76 4691.24 4711.18 4798.63 4863.72 4898.22 4918.05 5379.35
0.219341
0.228663
0.229607
0.184661
-494.296400
-494.287077
-494.286133
-494.331080
1.507530D-04
MUNgauss
RevisionA2.1
retrievium
13-Jun-2022
GDB_13 Smiles: C=C1C=CC2C1NCCC2C#N
RHF
6-31G(d)
(6D,10F)
C1
160.100048
|X|Y|Z|
24.296548 32.558790 15.126710
22.872788
9
|36.858105|
|14.433656|36.858105|
|7.549758|12.859678|36.858105|
|5.324066|8.209416|14.349633|36.858105|
|5.260603|8.005425|8.195153|12.603494|36.858105|
|7.486071|12.603338|8.093442|8.058112|12.395655|36.858105|
|6.162243|7.431285|5.157788|5.173434|7.632741|13.219201|53.358707|
|4.232991|5.018026|4.085038|4.441740|6.610956|8.058169|17.751328|36.858105|
|3.612556|4.440236|4.038565|4.843340|7.693541|6.686022|10.228597|12.348094|36.858105|
|3.834567|5.077016|5.128915|7.088652|12.421304|7.572700|8.595566|7.353768|12.279548|36.858105|
|3.490167|4.496844|4.651259|6.017462|7.605974|6.232429|6.954304|5.981701|7.607079|12.888013|36.858105|
|3.141158|3.891699|4.050725|4.885766|5.435011|4.974034|5.715639|4.802278|5.457300|7.288704|16.776019|53.358707|
|17.706754|9.094438|6.767280|4.701920|4.322614|5.419864|6.237809|3.422897|3.040057|3.264823|3.025692|3.781172|0.500000|
|17.725458|9.122253|5.466620|4.338992|4.632653|6.766172|9.089921|4.459927|3.594548|3.595030|3.279281|4.041960|0.288081|0.500000|
|6.560831|8.446088|17.732230|8.904257|5.659320|5.642707|5.527909|3.333197|3.294091|4.040146|3.824730|4.744773|0.189476|0.133549|0.500000|
|4.163056|5.670314|8.901345|17.726546|8.295148|5.620242|5.548130|3.725694|4.231268|6.194605|5.576731|6.403054|0.107339|0.097327|0.205162|0.500000|
|4.990072|6.887722|6.786909|9.012307|17.461530|8.887630|9.713567|6.081696|7.245072|9.080682|5.614453|5.801848|0.116090|0.124589|0.139904|0.190766|0.500000|
|6.241983|9.132605|7.003337|7.028010|8.963451|17.509668|12.726641|7.483522|6.144285|7.173247|7.260000|8.298013|0.133294|0.160722|0.145541|0.146184|0.175653|0.500000|
|6.007909|6.793496|4.865713|4.858730|6.957760|9.419198|25.856716|9.323847|6.712796|5.583307|4.325161|4.869863|0.127104|0.182420|0.108407|0.108188|0.211912|0.183221|0.500000|
|3.709471|4.122338|3.398207|3.609741|4.970601|5.773410|12.468283|17.578881|8.838596|5.431709|4.576756|5.278815|0.085327|0.112062|0.079567|0.086666|0.136657|0.148805|0.227043|0.500000|
|3.985861|4.668389|3.871865|4.145205|5.672653|7.146901|12.554676|17.554609|8.817885|6.526746|6.398422|7.458457|0.090677|0.116518|0.089328|0.098135|0.136244|0.222344|0.182223|0.303979|0.500000|
|3.464942|4.151858|3.809141|4.527752|6.927297|5.752683|9.048973|8.815268|17.526231|8.918849|5.607137|5.820211|0.082062|0.095924|0.087418|0.111679|0.216187|0.137711|0.190493|0.217411|0.173705|0.500000|
|3.036292|3.603367|3.363127|3.966003|5.551924|5.002837|7.527807|8.805558|17.558511|8.742750|7.089851|7.472349|0.072674|0.084576|0.078797|0.100763|0.145050|0.137408|0.138876|0.211102|0.216869|0.303157|0.500000|
|3.294252|4.196871|4.483158|6.281744|8.776371|5.498128|6.533645|5.436814|8.801988|17.554334|9.230709|8.374659|0.080492|0.085472|0.102380|0.171656|0.219164|0.143594|0.126130|0.123347|0.135430|0.222452|0.207977|0.500000|
494.091173
-2520.286038
917.360905
-69.508655
-1178.342613
683.826872
-494.515741
2.000859
4038000000000000
41A4A7ABD6000002
413EBE05B594D656
40DF51C000000001
4022000000000000
4160E251E0000001