Version2.5
2022-11-03T16:50:33Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
28-Oct-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1C(CN1N=CC1CC1)C=C
RHF
6-31G(d)
(6D,7F)
CC1C(CN1N=CC1CC1)C=C
C1[X(C10H16N2)]
78
C1
212
CC1C(CN1N=CC1CC1)C=C
C=CC1CN(C1C)N=CC1CC1
CC1C(CN1N=CC2CC2)C=C
InChIKey=AAVWBGDHANNPAT-UHFFFAOYSA-N
InChI=1S/C10H16N2/c1-3-10-7-12(8(10)2)11-6-9-4-5-9/h3,6,8-10H,1,4-5,7H2,2H3
InChI=1/C10H16N2/c1-3-10-7-12(8(10)2)11-6-9-4-5-9/h3,6,8-10H,1,4-5,7H2,2H3
CC1C(CN1N=CC1CC1)C=C
C01[X(C10H16N2)]
78
C1
212
CC1C(CN1N=CC1CC1)C=C
CC[C@@H]1CN([C@H]1C)NCC1CC1
CC[C@@H]1CN(NCC2CC2)[C@H]1C
InChIKey=NGROHABVPGYZSO-WCBMZHEXSA-N
InChI=1S/C10H20N2/c1-3-10-7-12(8(10)2)11-6-9-4-5-9/h8-11H,3-7H2,1-2H3/t8-,10+/m0/s1
InChI=1/C10H20N2/c1-3-10-7-12(8(10)2)11-6-9-4-5-9/h8-11H,3-7H2,1-2H3/t8-,10+/m0/s1
4.964021158912D+02
-2.509582569368D+03
675.8366248475
-496.7665594
1-A
3293.1571
45
167
212
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|A|A|
0.17707 0.18571 0.24416 0.24841 0.25256 0.25701 0.27113 0.27366 0.29745 0.30431 0.31218 0.31962 0.32780 0.33548 0.34236 0.34574 0.35076 0.35580 0.36762 0.37773 0.39268 0.42028 0.42929 0.43411 0.44258 0.48066 0.50053 0.51488 0.53700 0.56543 0.58592 0.68548 0.69895 0.71674 0.74192 0.74942 0.76109 0.77215 0.78944 0.79545 0.80418 0.82087 0.83285 0.84198 0.85244 0.87812 0.89091 0.91303 0.91392 0.91676 0.93455 0.94465 0.97077 0.98771 1.00277 1.01511 1.04105 1.06611 1.07926 1.09591 1.11130 1.12458 1.12779 1.13387 1.14171 1.15364 1.16053 1.17554 1.17994 1.18482 1.18812 1.19568 1.20016 1.21119 1.22204 1.23063 1.23172 1.24807 1.26108 1.27003 1.29589 1.33640 1.37314 1.39330 1.44297 1.48003 1.49863 1.51983 1.54900 1.58003 1.59691 1.64621 1.70981 1.76404 1.79003 1.82091 1.84110 1.86708 1.89573 1.93188 1.96230 1.98415 2.02771 2.06065 2.10829 2.13249 2.13949 2.14578 2.16331 2.18130 2.18843 2.20642 2.23783 2.26021 2.27122 2.28541 2.30377 2.33770 2.37319 2.39345 2.44773 2.46869 2.48215 2.50638 2.53148 2.54103 2.55257 2.57874 2.59107 2.60550 2.63416 2.64985 2.70370 2.71553 2.77760 2.79285 2.80117 2.81748 2.84999 2.85655 2.87065 2.88649 2.94486 2.98684 3.00633 3.05857 3.09655 3.13528 3.17199 3.20651 3.22886 3.25299 3.30635 3.43541 3.55129 4.33638 4.55053 4.55936 4.58300 4.67971 4.68384 4.71087 4.81596 4.82505 4.93474 4.95985 5.25081
13.40667
0.0338 -1.6922 -0.0291
1.6928
|XX|YY|ZZ|XY|XZ|YZ|
-67.3454 -75.4883 -73.2985 -0.7562 0.6563 0.6428
|XX|YY|ZZ|XY|XZ|YZ|
4.6987 -3.4443 -1.2544 -0.7562 0.6563 0.6428
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
9.6451 2.0735 -1.5751 1.2033 2.4460 1.4961 1.2776 -2.6865 3.4212 5.4279
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-3589.2280 -636.9476 -212.2370 86.2648 54.7101 -12.1315 -3.2752 3.5725 1.2494 -729.8601 -630.7574 -137.6862 -14.0900 -8.2917 0.8301
0
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164.13135
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 67 68 69 70 71 72 73 74 75 76 77 78
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
46.9469 60.5023 74.0637 112.6580 134.6795 177.6161 211.3053 238.4381 260.1545 306.7074 332.0193 373.3744 411.3323 452.9795 509.8440 533.3561 618.7758 712.2788 746.9719 845.7508 878.3004 900.3418 913.3741 971.0783 984.6609 1016.3037 1051.3847 1069.6165 1078.3670 1097.3903 1115.6006 1144.8868 1150.5100 1190.0030 1192.8075 1211.0138 1215.0224 1254.2878 1268.2413 1281.5948 1303.4469 1310.4907 1317.3222 1333.8644 1342.2419 1374.3518 1418.7854 1429.8652 1450.7915 1468.4828 1500.2496 1535.0241 1569.1669 1573.2826 1608.7069 1613.8495 1630.2778 1641.1157 1665.5859 1667.6777 1877.7594 1927.1834 3172.5218 3180.3599 3203.3587 3247.4726 3257.5609 3266.8849 3268.1521 3279.0176 3304.7693 3313.4126 3315.1124 3332.4947 3361.1897 3381.2407 3397.7524 3407.4016
3.5135 2.6733 2.8782 3.1859 2.7898 3.2283 1.9150 1.4835 1.8074 2.4479 3.2065 2.5770 2.7790 2.9186 3.5882 3.3550 2.7608 2.7379 2.0285 1.0661 2.5427 1.4320 1.9086 2.0138 2.2668 1.5995 2.0322 1.3915 1.3289 1.7018 1.9854 1.5303 1.7301 1.4351 1.7158 1.3519 1.8542 1.1186 1.3962 2.8187 2.1370 2.2898 1.3954 2.3377 2.7561 1.3887 1.3572 1.3722 1.3472 1.4046 1.5683 1.2978 1.5039 1.6795 1.2809 1.0905 1.0549 1.0537 1.3730 1.1298 4.2840 8.2520 1.0727 1.0789 1.0377 1.0884 1.0888 1.1016 1.0970 1.1037 1.0520 1.0609 1.0780 1.0757 1.0928 1.1198 1.1149 1.1164
0.0046 0.0058 0.0093 0.0238 0.0298 0.0600 0.0504 0.0497 0.0721 0.1357 0.2083 0.2117 0.2770 0.3528 0.5495 0.5623 0.6228 0.8184 0.6669 0.4493 1.1557 0.6839 0.9381 1.1189 1.2949 0.9734 1.3235 0.9380 0.9105 1.2075 1.4559 1.1818 1.3493 1.1974 1.4383 1.1682 1.6128 1.0368 1.3231 2.7277 2.1391 2.3169 1.4267 2.4506 2.9255 1.5454 1.6096 1.6530 1.6707 1.7846 2.0797 1.8017 2.1818 2.4494 1.9531 1.6734 1.6519 1.6720 2.2441 1.8514 8.8998 18.0574 6.3611 6.4298 6.2739 6.7626 6.8076 6.9267 6.9035 6.9918 6.7695 6.8624 6.9804 7.0385 7.2740 7.5427 7.5836 7.6371
0.2067 0.1370 0.0124 0.2996 0.9290 7.2435 2.3103 1.3033 2.6867 0.4466 2.7832 7.0869 2.3018 0.3389 3.0336 17.2687 3.0111 6.0457 1.7426 0.6589 5.4987 11.6793 1.6396 21.0322 2.2344 1.0206 36.8328 7.7081 42.9934 10.8531 0.8581 18.0053 4.7815 16.7997 15.0248 2.4339 0.7464 0.2777 6.5540 16.8464 1.9230 12.5525 0.7351 48.2053 28.5893 7.4566 17.6234 35.2470 11.9814 1.3392 22.9887 11.9688 12.6961 29.9279 6.8931 0.4926 2.4857 2.6576 1.3904 14.4269 6.7607 9.2950 19.5138 52.6675 28.6457 9.0189 16.4800 30.7586 63.8685 44.7526 28.6221 19.3707 27.9035 8.4551 2.8644 0.4857 36.5980 24.0953
0.6059 0.4094 5.9353 2.9175 1.1423 3.2583 0.7482 1.6774 4.7412 4.5687 7.0384 1.1676 2.9303 1.9279 0.5622 2.3389 3.7372 4.0337 2.8100 5.0224 3.6970 8.9639 9.6513 10.5387 12.0802 18.0386 14.9724 0.9851 1.9056 15.4038 5.2443 6.2579 5.5860 8.4650 1.7370 0.3591 1.4759 1.0435 22.0372 3.1642 53.1741 8.2029 7.5954 5.4705 16.4059 5.0152 8.3120 2.3473 26.6127 25.4296 19.4326 2.8006 2.7507 3.7231 21.4334 11.5743 16.6956 13.0910 9.8646 14.6256 75.6272 296.8852 16.7511 73.5035 125.1618 34.4448 16.9858 75.9523 89.6551 61.2680 36.7332 166.4577 18.6864 130.7249 66.3348 92.9349 79.8403 92.1784
0.6590 0.6648 0.7500 0.6935 0.7264 0.5818 0.4409 0.6807 0.7491 0.3629 0.2825 0.6626 0.4270 0.7165 0.1575 0.2399 0.4693 0.4727 0.6903 0.6394 0.6003 0.7500 0.1870 0.4952 0.7494 0.7104 0.7481 0.7164 0.7410 0.7500 0.7498 0.6008 0.6036 0.3823 0.7387 0.6754 0.7145 0.7279 0.5704 0.2497 0.1141 0.2866 0.7484 0.3956 0.6501 0.7115 0.5171 0.4149 0.4642 0.2307 0.6720 0.7497 0.7062 0.7484 0.3484 0.7481 0.7492 0.7466 0.4733 0.6232 0.2301 0.3133 0.5224 0.2850 0.0123 0.4588 0.4528 0.7029 0.2997 0.7488 0.7246 0.0383 0.7500 0.1301 0.3166 0.7492 0.4688 0.6273
0.7944 0.7987 0.8571 0.8190 0.8415 0.7357 0.6120 0.8101 0.8566 0.5326 0.4406 0.7971 0.5985 0.8348 0.2721 0.3870 0.6388 0.6419 0.8168 0.7800 0.7502 0.8571 0.3150 0.6623 0.8567 0.8307 0.8559 0.8348 0.8512 0.8571 0.8570 0.7506 0.7528 0.5531 0.8497 0.8062 0.8335 0.8425 0.7265 0.3996 0.2049 0.4455 0.8561 0.5670 0.7880 0.8314 0.6817 0.5864 0.6341 0.3749 0.8038 0.8569 0.8278 0.8561 0.5167 0.8559 0.8566 0.8549 0.6425 0.7678 0.3741 0.4771 0.6863 0.4436 0.0243 0.6290 0.6233 0.8256 0.4612 0.8563 0.8403 0.0738 0.8571 0.2303 0.4809 0.8566 0.6384 0.7710
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 25 26 27 28
6 6 6 6 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 1.00783 1.00783
813.55926 4772.27561 5275.07171
0.99998 -0.00592 -0.00005 0.00592 0.99996 0.00627 0.00001 -0.00627 0.99998
1
0.10646 0.01815 0.01642
2.21833 0.37817 0.34213
67.55 87.05 106.56 162.09 193.77 255.55 304.02 343.06 374.30 441.28 477.70 537.20 591.82 651.74 733.55 767.38 890.28 1024.81 1074.73 1216.85 1263.68 1295.39 1314.14 1397.17 1416.71 1462.23 1512.71 1538.94 1551.53 1578.90 1605.10 1647.24 1655.33 1712.15 1716.18 1742.38 1748.15 1804.64 1824.72 1843.93 1875.37 1885.50 1895.33 1919.13 1931.19 1977.39 2041.32 2057.26 2087.37 2112.82 2158.52 2208.56 2257.68 2263.60 2314.57 2321.97 2345.61 2361.20 2396.41 2399.42 2701.68 2772.79 4564.55 4575.83 4608.92 4672.39 4686.90 4700.32 4702.14 4717.78 4754.83 4767.26 4769.71 4794.72 4836.00 4864.85 4888.61 4902.49
0.262884
0.274857
0.275801
0.223806
-496.503675
-496.491702
-496.490758
-496.542754
1.743954D-04
MUNgauss
RevisionA2.1
retrievium
03-Nov-2022
GDB_13 Smiles: CC1C(CN1N=CC1CC1)C=C
RHF
6-31G(d)
(6D,10F)
C1
164.131349
|X|Y|Z|
51.694630 21.376405 12.801003
24.184737
9
|36.858105|
|12.582164|36.858105|
|7.187633|12.296348|36.858105|
|5.536841|9.055878|12.338263|36.858105|
|7.550863|13.043877|9.105143|13.023718|53.358707|
|5.793331|7.906740|5.694058|7.652365|18.984207|53.358707|
|4.229211|5.420300|4.613377|6.600758|11.478896|20.682666|36.858105|
|3.397473|4.005220|3.440033|4.390934|7.123368|10.882232|12.862926|36.858105|
|2.748500|3.224507|2.941280|3.698587|5.407809|7.076981|7.381296|12.664643|36.858105|
|2.777855|3.149335|2.848898|3.563639|5.425383|7.084213|7.383469|12.665907|12.764864|36.858105|
|5.222857|7.277077|12.737819|7.288755|7.605171|5.789424|3.670835|2.924543|2.620224|2.466529|36.858105|
|4.291454|5.127995|7.628033|5.121436|5.676281|4.525965|2.956273|2.441720|2.228730|2.123154|14.440933|36.858105|
|17.534533|8.852068|6.338132|4.618758|7.532817|6.130142|3.493892|2.914433|2.438109|2.427818|5.285210|4.561344|0.500000|
|17.557329|8.871183|5.363098|4.700369|9.115069|8.198073|4.330796|3.615053|2.856027|2.918674|4.180180|3.500161|0.300737|0.500000|
|17.562482|8.859391|6.654362|5.296905|9.407714|7.045579|3.972892|3.190069|2.600575|2.694926|4.716636|4.077661|0.299831|0.301051|0.500000|
|8.860918|17.485415|8.735393|7.263976|12.299556|10.077441|5.240361|4.064072|3.322919|3.121448|7.023751|4.888676|0.212765|0.212462|0.173364|0.500000|
|6.921954|8.732852|17.576648|8.747599|9.922640|6.528653|4.008680|3.072509|2.642525|2.631180|8.935707|7.240621|0.172053|0.140815|0.206528|0.173538|0.500000|
|4.590487|7.147672|8.639417|17.475920|12.170875|9.650461|6.726726|4.611334|4.062730|3.681026|6.952286|4.850698|0.111496|0.113423|0.117553|0.191824|0.172808|0.500000|
|4.560242|6.288420|8.423222|17.581624|11.976795|8.326004|5.920528|4.084997|3.545401|3.523239|5.777892|4.558910|0.107804|0.110043|0.129680|0.143792|0.214104|0.298677|0.500000|
|3.816637|4.918825|4.666615|7.281455|10.336098|12.664570|17.561706|8.671527|6.753038|6.762304|3.726934|3.027768|0.089253|0.104132|0.102856|0.128256|0.114364|0.209030|0.201846|0.500000|
|3.482505|3.957263|3.259682|3.923513|6.611984|10.136145|8.860782|17.722836|8.610711|8.612945|2.800529|2.350533|0.083344|0.106923|0.089155|0.114321|0.081063|0.112744|0.099154|0.170941|0.500000|
|2.516688|2.893055|2.625936|3.167207|4.626235|5.898777|5.500986|8.584565|17.713228|8.586537|2.395538|2.060053|0.063026|0.073302|0.065660|0.084428|0.065725|0.096634|0.083523|0.137896|0.212045|0.500000|
|2.670883|3.202499|3.040491|3.918639|5.378551|6.633940|6.897005|8.571702|17.694614|8.607749|2.743543|2.330754|0.066280|0.075269|0.070513|0.091387|0.075470|0.123906|0.106096|0.201373|0.171190|0.293145|0.500000|
|2.716781|3.081863|2.875429|3.661645|5.408230|6.644850|6.900994|8.573693|8.606735|17.697201|2.467328|2.139242|0.065837|0.077815|0.074753|0.082768|0.074902|0.103206|0.104820|0.201924|0.171253|0.170953|0.211177|0.500000|
|2.555191|2.802553|2.516659|3.025886|4.645130|5.906364|5.502973|8.586616|8.586945|17.714065|2.203852|1.923385|0.062640|0.075662|0.069065|0.077449|0.065345|0.085738|0.082891|0.138075|0.212160|0.209734|0.170968|0.293156|0.500000|
|4.645241|6.540789|8.680302|6.563327|7.095537|5.816264|3.743629|3.035349|2.761492|2.525593|17.644541|9.196743|0.130413|0.109120|0.112712|0.203427|0.172100|0.201427|0.142184|0.104191|0.081057|0.070792|0.080796|0.069178|0.062536|0.500000|
|3.573311|4.143858|5.477864|4.139105|4.720983|3.948298|2.629294|2.229241|2.072510|1.955473|9.096277|17.714124|0.106842|0.084100|0.093591|0.115249|0.142871|0.114451|0.104146|0.074598|0.059901|0.053841|0.060353|0.054476|0.049517|0.219694|0.500000|
|4.228514|4.726727|6.898386|4.716118|5.369924|4.246446|2.781807|2.304111|2.093702|2.032737|9.083151|17.691707|0.124775|0.094941|0.117652|0.118866|0.216394|0.118096|0.122770|0.079573|0.061595|0.053628|0.060499|0.057409|0.051426|0.173787|0.289153|0.500000|
496.401962
-2509.582440
911.504388
-70.927145
-1172.603234
675.836673
-496.766561
2.000734
402FFFFFFFFFFFEC
418F2BD2A0000001
41262A8A66666667
40D7D60000000000
4030000000000000
41641F0900000000