Version2.5
2022-12-21T17:31:12Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
30-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CN2N=C(C)CCC2C1C
RHF
6-31G(d)
(6D,7F)
CC1CN2N=C(C)CCC2C1C
C1[X(C10H18N2)]
84
C1
216
CC1CN2N=C(C)CCC2C1C
CC1=NN2C(CC1)C(C(C2)C)C
CC1CN2N=C(C)CCC2C1C
InChIKey=CIOVIBZJLYVUNI-UHFFFAOYSA-N
InChI=1S/C10H18N2/c1-7-6-12-10(9(7)3)5-4-8(2)11-12/h7,9-10H,4-6H2,1-3H3
InChI=1/C10H18N2/c1-7-6-12-10(9(7)3)5-4-8(2)11-12/h7,9-10H,4-6H2,1-3H3
CC1CN2N=C(C)CCC2C1C
C01[X(C10H18N2)]
84
C1
216
CC1CN2N=C(C)CCC2C1C
C[C@@H]1CC[C@H]2[N@@](N1)C[C@@H]([C@@H]2C)C
C[C@@H]1CC[C@@H]2[C@@H](C)[C@@H](C)CN2N1
InChIKey=FJYVUQGRNMODEB-QCLAVDOMSA-N
InChI=1S/C10H20N2/c1-7-6-12-10(9(7)3)5-4-8(2)11-12/h7-11H,4-6H2,1-3H3/t7-,8+,9-,10+/m0/s1
InChI=1/C10H20N2/c1-7-6-12-10(9(7)3)5-4-8(2)11-12/h7-11H,4-6H2,1-3H3/t7-,8+,9-,10+/m0/s1
4.976750917805D+02
-2.689125149105D+03
764.1751355541
-498.0225352
1-A
2340.7547
46
170
216
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|
0.19543 0.22030 0.23840 0.24956 0.26983 0.28185 0.29281 0.29772 0.30729 0.31136 0.31774 0.32497 0.33164 0.33347 0.33787 0.34116 0.35685 0.36177 0.36930 0.37838 0.38358 0.40672 0.41562 0.42938 0.43963 0.45944 0.46766 0.47648 0.49926 0.54657 0.55578 0.63712 0.68902 0.71155 0.72247 0.74143 0.76443 0.77977 0.78654 0.80832 0.81904 0.82402 0.85169 0.86077 0.88765 0.89183 0.90185 0.92649 0.94737 0.96402 0.97488 0.98459 1.00801 1.01499 1.01633 1.02291 1.05727 1.06468 1.08668 1.09519 1.11748 1.13106 1.13630 1.14346 1.15094 1.16436 1.16759 1.17217 1.18029 1.18273 1.18984 1.19474 1.20281 1.21046 1.21296 1.22473 1.23802 1.24776 1.25204 1.25917 1.27448 1.29097 1.31199 1.33335 1.37312 1.43248 1.46857 1.50861 1.55505 1.58559 1.60602 1.65544 1.67328 1.70801 1.71877 1.77024 1.79008 1.83896 1.88500 1.91063 1.95587 2.00230 2.03909 2.07860 2.08557 2.09915 2.11712 2.13116 2.15540 2.16215 2.18760 2.19835 2.22295 2.24324 2.27726 2.28060 2.28484 2.29477 2.31210 2.32966 2.36225 2.36644 2.41093 2.43169 2.43996 2.46847 2.49499 2.52245 2.55146 2.56343 2.58275 2.61193 2.62431 2.65771 2.66430 2.68161 2.69974 2.73290 2.74129 2.78679 2.79953 2.82606 2.86543 2.90144 2.92552 2.93020 2.98550 3.00552 3.05284 3.06586 3.11564 3.11728 3.17347 3.17638 3.20728 3.26160 3.48459 3.63811 4.36522 4.55998 4.58161 4.63541 4.69344 4.74076 4.77798 4.84953 4.91038 4.98175 5.08398 5.17919
13.42844
0.4897 1.7217 -1.4219
2.2860
|XX|YY|ZZ|XY|XZ|YZ|
-72.2637 -75.5700 -77.0834 -3.1214 1.3870 1.3279
|XX|YY|ZZ|XY|XZ|YZ|
2.7086 -0.5976 -2.1110 -3.1214 1.3870 1.3279
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-14.7956 1.1007 -2.4524 2.0409 2.5736 -1.3408 0.1565 1.0905 -0.7653 -2.7700
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2268.6543 -646.3765 -288.6401 1.9842 -0.6646 -5.1373 4.0020 3.4486 0.0397 -496.4367 -426.5414 -158.1835 -3.3278 -1.3305 -4.2372
0
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166.14700
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 79 80 81 82 83 84
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
36.8931 92.4060 184.1732 195.0658 215.4045 231.4734 253.0508 258.2439 304.0667 333.0268 355.9550 377.5671 438.9640 472.0811 508.4888 551.6987 598.2800 632.9319 664.1969 749.8739 821.7744 843.7229 904.9274 942.7344 982.3474 1025.0252 1048.0947 1071.3578 1084.8817 1105.5243 1115.7668 1129.8024 1139.5538 1169.2728 1180.1715 1225.1178 1251.5255 1278.3726 1297.0189 1316.4857 1324.8330 1325.6803 1395.1698 1403.7169 1433.0646 1441.8948 1460.3392 1488.5628 1493.8938 1505.8526 1524.9606 1546.4567 1561.7945 1568.4850 1569.0496 1575.0465 1623.2519 1628.7092 1630.1345 1640.7790 1642.2763 1643.3244 1648.0100 1657.0575 1674.3615 1924.0251 3179.1140 3183.1334 3188.0627 3192.1688 3195.1544 3200.7520 3202.6909 3207.0149 3214.6110 3231.1167 3241.1351 3251.6016 3256.3635 3261.9170 3270.6634 3275.7711 3293.1869 3309.2827
2.8993 3.2077 1.2527 2.3755 2.1185 2.1588 1.0388 1.7066 1.8337 1.7266 2.7431 3.1053 2.3719 4.0352 3.2831 2.7353 2.5731 3.8176 3.2856 4.1169 2.8351 2.3651 2.2446 2.0869 1.7032 1.6284 1.8202 1.8997 1.9050 1.8296 1.4336 1.5579 1.5893 1.8513 2.4728 1.8870 1.7282 1.6850 2.1929 1.5172 2.6572 1.8747 1.7211 1.8244 1.6079 1.2454 1.3792 1.4236 1.3885 1.3226 1.7230 1.5026 1.3894 1.4298 1.2616 1.5703 1.0677 1.0680 1.0586 1.0490 1.0592 1.1018 1.0484 1.0514 1.0920 9.6337 1.0794 1.0823 1.0450 1.0768 1.0671 1.0387 1.0639 1.0461 1.0797 1.1008 1.0937 1.1055 1.1029 1.1027 1.1017 1.1021 1.0944 1.0989
0.0023 0.0161 0.0250 0.0533 0.0579 0.0681 0.0392 0.0671 0.0999 0.1128 0.2048 0.2608 0.2693 0.5298 0.5001 0.4905 0.5427 0.9011 0.8540 1.3639 1.1280 0.9920 1.0830 1.0928 0.9684 1.0081 1.1781 1.2847 1.3210 1.3175 1.0516 1.1717 1.2160 1.4913 2.0292 1.6687 1.5949 1.6224 2.1736 1.5493 2.7479 1.9411 1.9738 2.1180 1.9456 1.5255 1.7330 1.8585 1.8257 1.7670 2.3608 2.1172 1.9967 2.0725 1.8299 2.2951 1.6576 1.6692 1.6574 1.6640 1.6832 1.7530 1.6777 1.7010 1.8038 21.0119 6.4276 6.4614 6.2576 6.4647 6.4187 6.2698 6.4294 6.3390 6.5740 6.7712 6.7695 6.8866 6.8905 6.9130 6.9436 6.9676 6.9930 7.0908
0.3146 1.6759 1.4657 0.4453 1.4343 2.5783 0.0305 0.3721 0.7626 1.0983 4.9577 0.5508 7.9635 2.1707 0.2771 1.5426 1.3258 6.0939 0.7276 7.2949 2.1627 3.8377 3.0421 1.8629 2.6211 0.7920 6.1431 4.7058 4.1162 2.8648 3.6957 7.2987 0.3382 10.1067 6.4887 7.9016 17.8320 2.3994 58.0527 4.4145 24.3481 11.6889 8.2295 42.9910 3.9671 0.1733 28.8484 2.1183 11.5842 1.2632 4.4517 9.9640 7.1044 5.0881 4.2428 3.8401 7.6747 0.4770 4.5710 3.0612 2.2222 4.4977 6.1678 0.1887 3.3446 5.7514 18.2325 9.7077 37.9726 76.7492 50.2734 34.6699 14.3046 54.5230 48.8278 26.4546 52.3587 50.2047 47.4059 55.8537 70.8766 38.6448 29.4004 18.5271
0.2516 1.0285 0.3766 0.3618 0.1215 0.7628 0.0404 0.4435 0.2760 0.3678 1.9091 4.3915 1.8793 3.2912 3.1269 1.1562 2.6143 2.7721 1.4098 1.0070 16.6517 4.3962 3.0143 1.1507 7.0592 2.1234 5.8872 1.9825 3.3977 2.5478 3.5732 3.2674 8.0166 7.6199 7.2033 1.9449 1.0285 4.2181 3.6087 4.0249 3.6231 8.6074 3.5217 16.0465 8.7522 6.4903 1.7895 3.8319 2.9852 5.2614 2.4027 1.3450 1.5222 5.8221 1.0936 4.7596 18.7518 12.7907 40.1421 24.4296 24.0345 5.8833 1.8496 7.7064 11.5461 90.6863 60.7568 37.6000 79.4454 22.4254 193.3245 44.2886 61.8874 128.8660 161.6678 80.9838 148.9451 64.0358 64.3989 62.4558 52.4490 65.1740 73.2308 68.0568
0.7498 0.6305 0.4659 0.3587 0.5512 0.1639 0.6293 0.7499 0.7034 0.6954 0.1197 0.1705 0.7396 0.3408 0.6640 0.7185 0.1185 0.6090 0.7494 0.2396 0.0721 0.1592 0.6070 0.6166 0.5240 0.7138 0.6727 0.6876 0.7463 0.7188 0.2561 0.7461 0.6363 0.5481 0.6358 0.2925 0.5209 0.4818 0.3445 0.3730 0.4921 0.6815 0.7335 0.4578 0.7292 0.7492 0.7392 0.7463 0.6916 0.7311 0.1676 0.7497 0.4694 0.5941 0.7415 0.6438 0.6369 0.7483 0.6615 0.7499 0.7500 0.6323 0.5520 0.7215 0.7361 0.3233 0.6024 0.5895 0.1141 0.4183 0.1364 0.0209 0.1870 0.0151 0.1192 0.6771 0.3343 0.5700 0.7472 0.7230 0.7329 0.6333 0.3989 0.6700
0.8570 0.7734 0.6356 0.5280 0.7107 0.2816 0.7725 0.8570 0.8259 0.8203 0.2138 0.2913 0.8503 0.5083 0.7981 0.8362 0.2119 0.7570 0.8567 0.3866 0.1345 0.2746 0.7554 0.7628 0.6877 0.8330 0.8043 0.8149 0.8547 0.8364 0.4077 0.8546 0.7777 0.7081 0.7774 0.4526 0.6850 0.6503 0.5124 0.5433 0.6596 0.8106 0.8463 0.6281 0.8434 0.8566 0.8500 0.8547 0.8177 0.8447 0.2870 0.8570 0.6389 0.7454 0.8515 0.7833 0.7782 0.8560 0.7963 0.8571 0.8571 0.7748 0.7114 0.8382 0.8480 0.4886 0.7519 0.7418 0.2049 0.5899 0.2400 0.0409 0.3150 0.0298 0.2130 0.8075 0.5011 0.7261 0.8553 0.8392 0.8459 0.7755 0.5703 0.8024
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 29 30
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 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 1.00783 1.00783
926.77124 2933.10598 3394.94002
0.99997 -0.00469 0.00538 0.00458 0.99980 0.01930 -0.00547 -0.01927 0.99980
1
0.09346 0.02953 0.02551
1.94734 0.61530 0.53160
53.08 132.95 264.98 280.66 309.92 333.04 364.08 371.56 437.48 479.15 512.14 543.23 631.57 679.22 731.60 793.77 860.79 910.65 955.63 1078.90 1182.35 1213.93 1301.99 1356.38 1413.38 1474.78 1507.97 1541.44 1560.90 1590.60 1605.34 1625.53 1639.56 1682.32 1698.00 1762.67 1800.67 1839.29 1866.12 1894.13 1906.14 1907.36 2007.34 2019.64 2061.86 2074.57 2101.10 2141.71 2149.38 2166.59 2194.08 2225.01 2247.07 2256.70 2257.51 2266.14 2335.50 2343.35 2345.40 2360.72 2362.87 2364.38 2371.12 2384.14 2409.03 2768.24 4574.04 4579.82 4586.91 4592.82 4597.11 4605.17 4607.96 4614.18 4625.11 4648.86 4663.27 4678.33 4685.18 4693.17 4705.76 4713.10 4738.16 4761.32
0.291313
0.302557
0.303501
0.254389
-497.731222
-497.719978
-497.719034
-497.768147
1.647258D-04
MUNgauss
RevisionA2.1
retrievium
21-Dec-2022
GDB_13 Smiles: CC1CN2N=C(C)CCC2C1C
RHF
6-31G(d)
(6D,10F)
C1
166.146999
|X|Y|Z|
21.931962 14.586375 40.582909
23.502966
9
|36.858105|
|12.488298|36.858105|
|7.408735|12.452242|36.858105|
|5.090028|8.067246|13.092905|53.358707|
|3.971589|5.583056|8.033674|18.969619|53.358707|
|3.323631|4.481108|5.453655|11.330551|20.599281|36.858105|
|2.721239|3.418166|4.053183|7.087423|10.925897|12.660529|36.858105|
|3.199757|4.299645|4.623586|9.230669|10.606720|12.602993|7.358708|36.858105|
|3.975649|5.728502|5.441792|10.485803|9.284813|7.699030|4.985033|12.487730|36.858105|
|4.971472|7.884781|7.892373|17.670035|10.472757|6.796320|4.422470|7.704372|12.494423|36.858105|
|7.284230|12.334777|7.936031|10.860011|7.163109|4.562316|3.369604|4.901213|7.357480|12.324520|36.858105|
|6.290410|7.365307|5.988417|7.925891|5.607534|3.615881|2.818790|3.827506|4.992541|7.481436|12.435423|36.858105|
|17.540447|8.821982|6.664778|6.174861|5.146117|3.157256|2.663353|2.951245|3.517745|4.176902|5.387449|4.679328|0.500000|
|17.538678|8.775854|5.429384|5.756775|4.649238|2.986066|2.478921|2.980920|3.757044|4.444553|6.630833|5.880543|0.302020|0.500000|
|17.560187|8.750744|6.742858|6.488875|5.025445|3.083011|2.547114|2.960791|3.574528|4.606373|6.496432|6.811942|0.302222|0.301412|0.500000|
|8.948286|17.507351|8.968673|9.511366|7.542414|4.656532|3.594580|4.497430|6.081686|6.967835|8.932316|5.494108|0.217142|0.211703|0.173583|0.500000|
|6.315389|8.689236|17.622307|12.411678|10.801713|5.356607|4.237911|4.266005|4.703983|5.858572|5.695481|4.495701|0.181903|0.132955|0.155440|0.221995|0.500000|
|7.017336|8.779680|17.506470|12.337490|8.437539|4.477759|3.511593|3.882651|4.397511|6.312816|6.664266|6.139003|0.174837|0.141779|0.208680|0.175080|0.302115|0.500000|
|2.707372|3.330998|4.096143|6.755865|10.481150|8.921052|17.614045|5.446133|4.173711|3.975459|3.158078|2.688579|0.074989|0.067651|0.070856|0.096299|0.124396|0.100210|0.500000|
|2.430422|2.985459|3.477066|6.042972|8.342031|8.875777|17.510456|6.646949|4.425371|3.961539|3.038908|2.628080|0.065577|0.062121|0.064202|0.085444|0.098219|0.086668|0.300082|0.500000|
|2.596762|3.218449|3.629398|6.020034|8.403848|8.862013|17.516827|6.636374|4.740184|3.970696|3.149087|2.610359|0.071170|0.066756|0.066627|0.097054|0.106535|0.086793|0.299691|0.302565|0.500000|
|2.840189|3.663766|3.808705|6.846352|7.979213|8.931805|7.140858|17.546358|8.788951|5.552934|4.038141|3.228308|0.074021|0.074918|0.072576|0.109866|0.101336|0.090183|0.143006|0.183923|0.207123|0.500000|
|2.909707|3.771328|4.087465|8.010017|8.629701|8.871645|6.203724|17.500026|8.810472|6.832321|4.455773|3.742363|0.074075|0.075656|0.076832|0.105030|0.103055|0.100324|0.133222|0.177487|0.149763|0.303739|0.500000|
|4.226008|6.137693|5.449712|9.225089|8.627746|6.870283|4.806861|8.865241|17.526186|8.818811|6.872548|4.513521|0.105999|0.112275|0.101089|0.206013|0.137604|0.118214|0.114267|0.113950|0.134502|0.215952|0.173503|0.500000|
|3.588233|4.805854|4.352465|7.622186|6.752604|5.555710|4.059075|8.783595|17.549753|8.857544|6.548993|4.845119|0.087500|0.097900|0.091019|0.139019|0.105259|0.103258|0.095763|0.105160|0.109737|0.206640|0.214754|0.302110|0.500000|
|4.169542|5.780391|6.052387|12.437274|8.582583|5.909733|4.074554|6.969047|8.991882|17.517565|8.776258|7.486021|0.098323|0.105640|0.113490|0.140321|0.130432|0.152703|0.101715|0.106826|0.100047|0.141328|0.203186|0.174763|0.220480|0.500000|
|6.272766|8.767079|5.724945|7.954274|5.983388|4.077575|3.113672|4.638818|7.277758|8.781190|17.529493|8.929575|0.133969|0.181611|0.149968|0.225420|0.127583|0.136011|0.080004|0.078580|0.083262|0.111257|0.116334|0.201839|0.202125|0.191075|0.500000|
|5.910032|6.704936|6.490872|8.359478|5.835390|3.633487|2.854543|3.663254|4.453993|6.777049|8.725590|17.545210|0.127677|0.142463|0.193908|0.137053|0.132779|0.209867|0.077003|0.074224|0.072074|0.085171|0.101000|0.111336|0.115852|0.197801|0.173287|0.500000|
|6.823704|6.581734|5.052854|6.232762|4.702891|3.067192|2.476090|3.213730|4.091427|5.446167|8.744709|17.564608|0.137085|0.193236|0.216171|0.141077|0.111447|0.146036|0.066267|0.064174|0.064705|0.077838|0.086609|0.108058|0.112392|0.146655|0.213798|0.301289|0.500000|
|4.674387|5.419501|4.713681|6.832167|5.109961|3.451516|2.716891|3.824660|4.917987|6.833888|8.811171|17.544577|0.103155|0.126955|0.136986|0.123840|0.103506|0.132302|0.070945|0.071826|0.070017|0.090066|0.107953|0.118477|0.141783|0.218262|0.214230|0.302223|0.302446|0.500000|
497.674981
-2689.125076
1000.983559
-71.731195
-1262.197730
764.175191
-498.022540
2.000698
4038000000000000
41800275CFFFFFFE
411646349BD37A6D
40D7438000000001
3BED83C940000000
4163F33E00000001