Version2.6
2023-02-13T11:06:48Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
27-Jan-2023
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CCC1=NN=CCC(CC1)C=C
RHF
6-31G(d)
(6D,7F)
CCC1=NN=CCC(CC1)C=C
C1[X(C10H16N2)]
78
C1
212
CCC1=NN=CCC(CC1)C=C
C=CC1CC=NN=C(CC1)CC
CCC1=NN=CCC(CC1)C=C
InChIKey=ISWZYAMEPPPJLM-UHFFFAOYSA-N
InChI=1S/C10H16N2/c1-3-9-5-6-10(4-2)12-11-8-7-9/h3,8-9H,1,4-7H2,2H3
InChI=1/C10H16N2/c1-3-9-5-6-10(4-2)12-11-8-7-9/h3,8-9H,1,4-7H2,2H3
CCC1=NN=CCC(CC1)C=C
C01[X(C10H16N2)]
78
C1
212
CCC1=NN=CCC(CC1)C=C
CC[C@H]1CCNN[C@H](CC1)CC
CC[C@H]1CCNN[C@@H](CC)CC1
InChIKey=VCEOUGVQXQKKBJ-ZJUUUORDSA-N
InChI=1S/C10H22N2/c1-3-9-5-6-10(4-2)12-11-8-7-9/h9-12H,3-8H2,1-2H3/t9-,10+/m1/s1
InChI=1/C10H22N2/c1-3-9-5-6-10(4-2)12-11-8-7-9/h9-12H,3-8H2,1-2H3/t9-,10+/m1/s1
4.964036527868D+02
-2.575253456721D+03
708.7733077200
-496.8082358
1-A
2516.3878
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|
-15.58665 -15.57828 -11.27893 -11.26625 -11.24573 -11.23925 -11.23561 -11.23226 -11.23120 -11.22712 -11.22410 -11.20338 -1.32190 -1.15469 -1.11951 -1.04441 -1.02589 -0.99606 -0.94128 -0.86435 -0.83529 -0.80720 -0.76681 -0.69344 -0.67155 -0.65323 -0.63494 -0.62760 -0.61419 -0.61088 -0.58977 -0.56911 -0.54889 -0.53505 -0.53066 -0.51082 -0.50248 -0.49673 -0.48462 -0.47407 -0.45899 -0.42643 -0.37225 -0.37024 -0.35456
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.16193 0.17628 0.19295 0.21839 0.24491 0.25908 0.26798 0.28329 0.28952 0.29937 0.30704 0.30977 0.31825 0.33167 0.34337 0.34466 0.35551 0.36003 0.36197 0.37535 0.40125 0.41176 0.41716 0.44122 0.47043 0.47959 0.48944 0.51198 0.54224 0.55864 0.66463 0.68284 0.71417 0.73079 0.74666 0.75274 0.77117 0.78919 0.79398 0.81367 0.82055 0.84005 0.85790 0.86263 0.88675 0.89287 0.91104 0.92710 0.93454 0.94895 0.95716 0.96862 0.98688 1.01123 1.01429 1.03654 1.05208 1.07238 1.08576 1.10195 1.10880 1.12271 1.12491 1.13228 1.13975 1.15845 1.16230 1.17216 1.17357 1.19006 1.19653 1.20763 1.21193 1.22335 1.23538 1.23810 1.25330 1.26269 1.27199 1.28610 1.32126 1.32732 1.36994 1.38140 1.41070 1.48549 1.50346 1.57817 1.63178 1.63589 1.66920 1.70601 1.72637 1.74351 1.76812 1.81216 1.84042 1.84891 1.89252 1.91758 1.92982 1.95943 1.98914 2.02778 2.03748 2.09025 2.11028 2.11428 2.15441 2.16713 2.19295 2.20600 2.21819 2.25491 2.27688 2.28551 2.29058 2.30421 2.35074 2.36433 2.38457 2.44219 2.47437 2.49447 2.52460 2.54189 2.57172 2.60387 2.63099 2.63559 2.65018 2.67805 2.68356 2.70030 2.71995 2.74684 2.75637 2.78782 2.81348 2.84628 2.88730 2.91261 2.92450 2.96006 3.00369 3.01659 3.02607 3.12576 3.14604 3.18669 3.26529 3.29515 3.36934 3.42084 3.60967 4.40857 4.51996 4.54162 4.56843 4.60894 4.67802 4.75099 4.80924 4.88899 4.89706 5.03192 5.06214
14.05429
2.0326 -2.6615 0.8388
3.4523
|XX|YY|ZZ|XY|XZ|YZ|
-74.7343 -76.4612 -74.7644 7.0632 -0.8014 1.5637
|XX|YY|ZZ|XY|XZ|YZ|
0.5857 -1.1412 0.5555 7.0632 -0.8014 1.5637
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
10.6219 -4.8460 0.5266 8.9989 -6.5116 -1.4340 -1.2967 -4.4770 5.2915 -8.1402
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2505.6218 -610.7448 -304.2308 15.5669 5.5944 23.8498 6.0179 -0.8887 4.6287 -534.4377 -484.3320 -152.2847 -19.3232 -1.4821 2.6305
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|
35.2904 78.4941 96.5209 144.7679 193.3538 214.2390 244.6139 262.7101 285.3434 322.3444 366.2089 381.1776 456.4014 503.2453 518.2505 563.3567 631.6594 691.6245 755.9213 774.9505 827.1025 845.6429 889.7972 950.3109 982.6869 1003.9438 1021.5346 1056.1731 1075.8417 1080.9415 1108.8574 1128.2026 1136.1828 1149.1315 1187.8140 1206.2838 1224.7279 1251.2051 1265.2557 1335.9278 1360.0727 1383.5366 1419.0428 1434.1980 1453.4186 1456.9478 1484.6315 1522.0787 1531.4322 1544.7132 1560.8003 1570.2600 1601.0826 1615.1166 1625.5777 1637.6953 1644.1475 1647.4659 1651.8647 1876.2937 1905.8680 1947.1382 3178.7304 3192.6676 3202.9029 3206.1527 3215.5296 3221.7914 3222.3825 3243.9935 3276.4603 3279.4897 3289.6819 3302.7934 3308.4568 3328.9749 3332.0713 3404.8580
3.2788 2.5355 2.4986 2.1361 2.3080 3.4875 2.5059 1.4591 2.5998 3.0974 2.8974 2.1854 2.5790 2.5359 3.2178 2.4861 2.9525 3.0556 2.3296 2.2536 2.3121 1.4499 2.3663 2.0324 2.3626 2.3396 2.2481 1.5154 1.3607 1.9775 1.6906 1.9531 1.9936 1.2664 1.8516 1.8159 2.4165 2.1571 2.1625 1.4682 1.2313 1.2498 1.2123 1.2623 1.2819 1.3275 1.3010 1.4799 1.2991 1.4755 1.5254 1.3225 1.2240 1.0809 1.0856 1.0410 1.0643 1.1006 1.0871 4.2821 9.0249 10.3160 1.0611 1.0644 1.1013 1.0852 1.0418 1.0755 1.0938 1.0650 1.0964 1.0975 1.1021 1.1039 1.0806 1.0733 1.0908 1.1162
0.0024 0.0092 0.0137 0.0264 0.0508 0.0943 0.0883 0.0593 0.1247 0.1896 0.2289 0.1871 0.3165 0.3784 0.5092 0.4649 0.6941 0.8612 0.7843 0.7974 0.9319 0.6109 1.1038 1.0814 1.3442 1.3893 1.3822 0.9960 0.9279 1.3613 1.2247 1.4647 1.5163 0.9853 1.5392 1.5568 2.1356 1.9896 2.0396 1.5438 1.3420 1.4095 1.4383 1.5298 1.5955 1.6602 1.6895 2.0200 1.7951 2.0743 2.1895 1.9213 1.8486 1.6613 1.6902 1.6451 1.6950 1.7599 1.7477 8.8820 19.3143 23.0439 6.3168 6.3922 6.6564 6.5722 6.3464 6.5773 6.6917 6.6034 6.9347 6.9545 7.0273 7.0951 6.9688 7.0082 7.1355 7.6243
0.3308 0.1993 0.4214 1.0456 0.6238 4.2269 1.3927 0.7712 1.9920 1.8200 1.3202 0.7106 2.8469 2.9729 0.0996 1.2502 2.1438 6.6800 1.5354 9.6274 0.0820 2.7770 1.7356 2.6351 4.3187 8.4049 3.5317 2.6199 44.5659 17.5913 6.8718 2.5411 8.3588 10.7808 0.9000 2.5246 5.7435 17.2900 18.5840 4.8335 7.2816 1.9092 1.9373 8.0575 1.7864 2.3018 5.5644 2.2700 2.3929 0.3489 3.2934 1.0664 3.9219 2.7158 2.4600 3.6799 4.3494 2.9645 9.4427 5.8581 43.3495 24.2647 21.9728 33.4190 21.6495 13.8171 54.5885 47.6788 25.3920 28.1989 23.1429 44.2781 10.3831 34.1718 21.5433 8.9264 43.4019 24.1852
1.2087 3.5345 4.6852 0.4303 1.6583 1.8653 1.8161 1.1677 1.5131 2.7663 7.2150 2.3383 2.1701 2.5010 1.9255 1.5013 2.7953 6.9835 4.6718 5.0259 5.1519 2.1233 4.3962 2.6147 2.1451 1.5043 2.9892 5.4481 0.9776 1.9094 2.5991 3.3889 2.0760 4.9961 5.1681 4.7686 4.1484 3.1887 2.2637 3.0348 5.4781 17.0102 6.7898 13.7378 18.7836 12.7395 10.2816 1.8409 8.9634 1.2046 2.5612 4.4411 14.4530 6.2881 31.0825 20.9207 5.3314 16.7486 2.9892 50.2840 25.8902 56.1873 25.2465 114.6443 64.3932 35.2725 153.7149 116.6024 96.5012 104.7465 23.9769 77.3581 53.3609 35.0280 20.8505 68.2612 172.0738 93.1171
0.7011 0.7483 0.7492 0.2922 0.6930 0.7463 0.7306 0.2781 0.7497 0.6916 0.2769 0.5221 0.1310 0.7496 0.6679 0.5066 0.6968 0.4713 0.2144 0.0969 0.1145 0.2821 0.0871 0.7096 0.3038 0.5845 0.7033 0.4754 0.7402 0.7225 0.6952 0.5249 0.5507 0.7487 0.6206 0.3884 0.5466 0.6655 0.7461 0.4705 0.6275 0.7281 0.6682 0.5449 0.5143 0.2837 0.6150 0.2915 0.5989 0.2346 0.4383 0.6068 0.3596 0.6996 0.7394 0.7416 0.5512 0.7358 0.7375 0.2057 0.4454 0.1797 0.1645 0.2044 0.6913 0.6855 0.0803 0.1486 0.5769 0.1300 0.7263 0.7489 0.6042 0.7471 0.7500 0.1585 0.2216 0.5921
0.8243 0.8561 0.8566 0.4522 0.8187 0.8547 0.8443 0.4352 0.8570 0.8177 0.4337 0.6860 0.2316 0.8569 0.8009 0.6725 0.8213 0.6407 0.3531 0.1767 0.2054 0.4400 0.1602 0.8302 0.4660 0.7378 0.8258 0.6444 0.8507 0.8389 0.8202 0.6884 0.7103 0.8563 0.7659 0.5595 0.7069 0.7992 0.8546 0.6400 0.7711 0.8426 0.8011 0.7054 0.6793 0.4420 0.7616 0.4514 0.7491 0.3800 0.6094 0.7553 0.5290 0.8232 0.8502 0.8516 0.7107 0.8478 0.8489 0.3412 0.6163 0.3047 0.2825 0.3395 0.8175 0.8134 0.1487 0.2587 0.7317 0.2301 0.8415 0.8564 0.7532 0.8552 0.8571 0.2737 0.3628 0.7438
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 7 7 6 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 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
927.04699 3368.59314 3771.11687
0.99993 0.01011 -0.00680 -0.00998 0.99978 0.01870 0.00698 -0.01863 0.99980
1
0.09343 0.02571 0.02297
1.94676 0.53576 0.47857
50.78 112.94 138.87 208.29 278.19 308.24 351.94 377.98 410.55 463.78 526.89 548.43 656.66 724.06 745.65 810.54 908.82 995.09 1087.60 1114.98 1190.02 1216.69 1280.22 1367.29 1413.87 1444.45 1469.76 1519.60 1547.90 1555.23 1595.40 1623.23 1634.71 1653.34 1709.00 1735.57 1762.11 1800.21 1820.42 1922.10 1956.84 1990.60 2041.69 2063.49 2091.15 2096.22 2136.05 2189.93 2203.39 2222.50 2245.64 2259.25 2303.60 2323.79 2338.84 2356.28 2365.56 2370.34 2376.66 2699.57 2742.12 2801.50 4573.48 4593.54 4608.26 4612.94 4626.43 4635.44 4636.29 4667.38 4714.10 4718.45 4733.12 4751.98 4760.13 4789.65 4794.11 4898.83
0.265015
0.276466
0.277410
0.227149
-496.543220
-496.531770
-496.530826
-496.581087
1.685762D-04
MUNgauss
RevisionA2.1
retrievium
13-Feb-2023
GDB_13 Smiles: CCC1=NN=CCC(CC1)C=C
RHF
6-31G(d)
(6D,10F)
C1
164.131349
|X|Y|Z|
42.983393 21.058441 15.011115
23.862354
8
|36.858105|
|12.499701|36.858105|
|7.401633|12.544363|36.858105|
|6.905139|8.044279|15.177751|53.358707|
|4.640847|5.177531|8.216174|18.902893|53.358707|
|3.851962|4.352502|6.412362|11.420043|20.662031|36.858105|
|3.762699|4.425781|6.171142|9.152752|10.524218|12.673923|36.858105|
|3.388972|4.241201|5.799001|7.308256|7.901662|7.567903|12.214382|36.858105|
|3.642537|4.827399|7.105748|8.068116|8.488017|6.740999|7.362372|12.351780|36.858105|
|4.862456|7.519819|12.492930|10.265624|8.621042|5.765563|5.990076|7.260349|12.402802|36.858105|
|2.683972|3.186919|4.049493|5.358868|6.106830|5.840434|7.546401|12.616102|7.661147|4.874306|36.858105|
|2.353417|2.753189|3.296232|4.304637|4.691462|4.221726|5.342493|7.580818|5.406354|3.901639|14.450321|36.858105|
|17.590839|8.799552|6.698419|9.372330|6.525736|3.804093|3.507317|3.154115|3.467299|4.518945|2.555959|2.227787|0.500000|
|17.543301|8.858243|5.452223|6.770731|5.001337|3.176412|3.173588|2.941657|3.136545|4.070862|2.388447|2.140646|0.300655|0.500000|
|17.596863|8.794356|6.674197|9.562313|6.536255|4.089558|4.053573|3.457876|3.524655|4.437076|2.738288|2.401002|0.302938|0.300782|0.500000|
|8.844946|17.492757|8.972825|8.518514|6.044622|4.024880|4.428404|4.352026|4.679638|6.858246|3.241572|2.862439|0.172963|0.214009|0.210419|0.500000|
|8.847341|17.492319|8.973524|8.346168|6.014176|3.742635|3.736812|3.783093|4.534912|7.137604|2.946846|2.579576|0.210023|0.214692|0.172958|0.305645|0.500000|
|3.205847|3.518119|4.790853|8.035515|13.145317|17.657754|8.557804|6.193179|5.567308|4.574546|5.702465|4.167715|0.089593|0.075492|0.093805|0.091171|0.087090|0.500000|
|3.203796|3.599218|4.596688|6.849129|7.905184|8.921126|17.575187|8.768317|5.479329|4.500669|7.387454|5.612902|0.083510|0.077082|0.097095|0.101622|0.086265|0.215601|0.500000|
|4.450417|5.244623|7.045410|10.243984|9.669525|8.954631|17.606804|8.745368|6.271704|6.076383|5.591123|4.425126|0.110377|0.102677|0.138318|0.150877|0.116374|0.173564|0.303239|0.500000|
|3.376644|4.279684|5.375940|6.435582|6.368006|5.609725|8.852396|17.528547|8.854331|6.672237|9.014655|7.316980|0.084909|0.083099|0.095812|0.129781|0.105873|0.130288|0.201451|0.226934|0.500000|
|3.401836|4.270054|6.256120|7.938842|9.516202|7.414850|6.639723|8.810778|17.596990|8.814658|7.054415|4.903266|0.093383|0.081093|0.091580|0.110259|0.113059|0.182151|0.143236|0.150323|0.173799|0.500000|
|3.172168|4.137621|5.393645|6.127703|6.296219|4.929808|5.444780|8.927041|17.536975|9.004635|7.171931|5.629682|0.083884|0.078357|0.084358|0.114612|0.113178|0.121618|0.124026|0.134112|0.216474|0.305578|0.500000|
|4.725648|7.545164|9.069118|7.938953|6.579510|4.624810|5.228448|6.521606|8.907754|17.527286|4.504188|3.830271|0.116308|0.115067|0.119353|0.223593|0.204926|0.105258|0.114482|0.155269|0.193550|0.174754|0.224780|0.500000|
|4.508719|6.588177|9.027940|8.487621|7.447248|4.771778|4.604385|5.407485|8.910701|17.497909|4.119864|3.401150|0.122264|0.107573|0.110103|0.158184|0.201126|0.111713|0.101939|0.127000|0.138199|0.218950|0.218288|0.306398|0.500000|
|2.554890|2.968603|3.799769|5.229685|6.328828|6.130507|6.667027|8.631002|6.756540|4.434906|17.632488|9.206943|0.069008|0.062950|0.072279|0.081646|0.076893|0.185108|0.184397|0.136086|0.172758|0.203956|0.171910|0.109501|0.108679|0.500000|
|2.091444|2.397968|2.822303|3.744003|4.120234|3.639394|4.292740|5.453612|4.336898|3.268221|9.099069|17.712744|0.055585|0.053248|0.059203|0.068578|0.063075|0.103784|0.127969|0.100641|0.143925|0.115489|0.126589|0.088570|0.081801|0.220032|0.500000|
|2.364305|2.781644|3.231732|4.126443|4.317648|3.772857|4.918526|6.860811|4.966943|3.818959|9.084018|17.687418|0.061292|0.060364|0.067019|0.082394|0.072366|0.100065|0.141746|0.120808|0.218942|0.119178|0.146655|0.109200|0.091698|0.173848|0.289170|0.500000|
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