Version2.5
2022-11-22T22:04:28Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
07-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1C=CN=C(NCC=C)C1C
RHF
6-31G(d)
(6D,7F)
CC1C=CN=C(NCC=C)C1C
C1[X(C10H16N2)]
78
C1
212
CC1C=CN=C(NCC=C)C1C
CC1C(C)C=CN=C1NCC=C
CC1C=CN=C(NCC=C)C1C
InChIKey=HJMSJARPWSFYPB-UHFFFAOYSA-N
InChI=1S/C10H16N2/c1-4-6-11-10-9(3)8(2)5-7-12-10/h4-5,7-9H,1,6H2,2-3H3,(H,11,12)
InChI=1/C10H16N2/c1-4-6-11-10-9(3)8(2)5-7-12-10/h4-5,7-9H,1,6H2,2-3H3,(H,11,12)/f/h11H
CC1C=CN=C(NCC=C)C1C
C01[X(C10H16N2)]
78
C1
212
CC1C=CN=C(NCC=C)C1C
CCCN[C@H]1NCC[C@@H]([C@@H]1C)C
CCCN[C@H]1NCC[C@H](C)[C@@H]1C
InChIKey=PGNNSNGMAVTMOL-GUBZILKMSA-N
InChI=1S/C10H22N2/c1-4-6-11-10-9(3)8(2)5-7-12-10/h8-12H,4-7H2,1-3H3/t8-,9-,10-/m0/s1
InChI=1/C10H22N2/c1-4-6-11-10-9(3)8(2)5-7-12-10/h8-12H,4-7H2,1-3H3/t8-,9-,10-/m0/s1
4.964399772713D+02
-2.565619973093D+03
703.7206102702
-496.8501449
1-A
2647.9030
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|
0.15565 0.17668 0.22406 0.25400 0.26115 0.26756 0.27779 0.28223 0.29284 0.30202 0.31103 0.31569 0.32612 0.33200 0.34507 0.35069 0.35577 0.35885 0.36750 0.38950 0.40442 0.42042 0.43351 0.44634 0.46975 0.49062 0.54131 0.54982 0.57596 0.62201 0.62458 0.69708 0.70590 0.72092 0.74183 0.75201 0.75852 0.76865 0.78317 0.80631 0.83204 0.84147 0.85215 0.87202 0.89191 0.89654 0.91350 0.91563 0.93965 0.94987 0.95472 0.97802 0.98590 1.01119 1.03245 1.03666 1.07343 1.07679 1.10299 1.10926 1.12136 1.13371 1.15256 1.15554 1.16036 1.16519 1.17673 1.18121 1.18366 1.18724 1.19209 1.21145 1.22115 1.23088 1.24017 1.24703 1.25876 1.27141 1.29857 1.33168 1.34722 1.36952 1.38411 1.43284 1.46583 1.49258 1.51688 1.56159 1.61911 1.63689 1.64183 1.70323 1.72527 1.76214 1.76396 1.78756 1.80997 1.84506 1.90150 1.91325 1.95340 1.97304 2.00719 2.02328 2.07481 2.10608 2.12444 2.14607 2.15779 2.16965 2.20288 2.22530 2.24336 2.26871 2.28968 2.30237 2.33507 2.34722 2.35448 2.39147 2.41773 2.43877 2.46096 2.47075 2.49465 2.50567 2.56670 2.58286 2.59158 2.63824 2.64944 2.68505 2.69339 2.72125 2.75086 2.76161 2.77601 2.80050 2.88024 2.89324 2.90328 2.92422 2.96645 3.00300 3.02972 3.04792 3.07236 3.13004 3.15554 3.18497 3.22207 3.30477 3.34353 3.53616 3.69477 4.46095 4.54793 4.58138 4.60224 4.64538 4.68700 4.72246 4.77991 4.86647 4.89694 4.97381 5.11021
12.05645
-0.4836 2.5786 -0.8836
2.7684
|XX|YY|ZZ|XY|XZ|YZ|
-68.3060 -75.6127 -74.5310 -0.6641 0.4638 -0.2242
|XX|YY|ZZ|XY|XZ|YZ|
4.5106 -2.7962 -1.7144 -0.6641 0.4638 -0.2242
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-13.0104 1.3614 -1.2323 3.7830 4.1930 -5.0159 -6.1754 3.1533 -1.7611 -4.3143
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2538.8142 -690.6284 -279.0370 -39.1834 23.5373 -13.7531 1.8534 -0.9624 -2.2742 -560.2375 -498.2834 -167.0436 16.8958 -3.7678 3.2876
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|
38.3152 72.3798 86.1265 135.3337 166.0534 195.6146 244.4103 272.1878 306.8946 318.1586 341.4332 363.1196 424.2018 455.1673 511.2418 523.7837 553.8313 584.7765 650.4002 722.7585 772.1856 823.9642 853.6375 907.4405 919.0770 1007.4332 1021.0902 1062.0601 1070.6516 1088.8528 1100.0696 1105.1915 1145.2067 1159.9501 1174.0394 1204.2260 1235.6261 1239.4404 1263.8916 1281.9749 1331.8767 1380.7562 1418.4993 1434.8048 1441.9774 1461.7196 1482.6789 1495.6242 1522.4824 1550.4390 1563.3839 1570.5213 1599.3948 1639.6628 1642.1366 1651.8835 1656.3401 1662.5585 1701.0905 1810.1374 1856.6720 1881.0471 3173.1500 3201.3269 3204.3570 3209.3503 3210.2255 3260.2089 3266.6914 3273.6245 3289.9125 3292.0788 3324.9361 3339.5350 3355.7819 3382.2212 3408.4007 3897.1835
3.3135 2.7749 3.0689 2.5246 3.5109 3.3806 1.7951 1.3541 2.6502 1.2435 2.3982 2.2317 1.9898 1.6713 2.3085 2.6502 3.4702 3.4744 3.4373 1.6466 4.6569 2.9222 1.4026 2.2283 3.4922 1.4512 1.8728 1.6967 1.7456 1.3498 1.5588 1.3340 1.1983 2.4381 2.5215 1.8472 1.8512 2.5609 1.7610 1.9158 1.3282 1.2092 1.6443 1.3019 1.3242 1.6827 1.5186 1.3495 1.5972 1.5874 1.2755 1.2663 1.2303 1.0543 1.0531 1.0573 1.0870 1.0713 1.8797 6.5889 5.9845 4.3025 1.0830 1.0753 1.0392 1.0715 1.0462 1.1011 1.1023 1.1034 1.1027 1.0936 1.0634 1.0918 1.0865 1.1003 1.1163 1.0774
0.0029 0.0086 0.0134 0.0272 0.0570 0.0762 0.0632 0.0591 0.1471 0.0742 0.1647 0.1734 0.2110 0.2040 0.3555 0.4284 0.6271 0.7000 0.8567 0.5068 1.6360 1.1689 0.6022 1.0811 1.7380 0.8678 1.1505 1.1276 1.1790 0.9429 1.1114 0.9600 0.9259 1.9328 2.0477 1.5783 1.6652 2.3179 1.6574 1.8550 1.3882 1.3582 1.9493 1.5791 1.6223 2.1183 1.9669 1.7786 2.1813 2.2482 1.8367 1.8402 1.8542 1.6701 1.6732 1.6999 1.7570 1.7446 3.2047 12.7200 12.1548 8.9696 6.4249 6.4929 6.2868 6.5022 6.3521 6.8958 6.9304 6.9669 7.0320 6.9832 6.9267 7.1742 7.2090 7.4160 7.6409 9.6413
0.2528 0.4796 0.8383 2.5458 2.2651 1.2389 1.3020 2.5662 2.2992 0.8105 1.4286 1.8559 67.8716 86.3279 30.6350 1.7764 3.2512 0.9556 5.4860 13.2182 6.2196 9.6816 18.5006 8.2222 38.1599 3.0061 3.2483 4.6547 1.3127 48.9487 12.8937 0.8502 5.9655 1.0379 18.3222 5.6540 4.7715 53.9568 7.0723 5.4104 44.5150 60.9758 31.4001 0.6009 5.4987 18.6110 25.6129 15.3346 11.6269 8.0945 5.1416 4.3145 6.4178 2.3918 6.0543 20.4816 15.8967 17.8860 498.9094 397.3702 32.6814 4.1659 16.1061 35.6087 29.5351 36.2757 34.4510 44.9014 34.0519 56.1630 27.9771 9.4478 22.6220 7.7612 5.9201 65.0393 23.8002 35.0571
0.4562 5.8624 2.1942 2.6530 1.7812 3.5221 0.9493 0.7498 1.0349 0.4716 2.3792 2.2972 1.2300 5.8302 3.0586 2.2200 0.9864 5.2338 2.7788 10.9731 1.4609 12.0722 5.3706 4.0838 4.2381 2.4571 4.4875 3.5774 5.6315 2.1524 3.3182 5.7853 3.8298 2.6214 4.9339 5.2119 2.4711 5.1851 1.7748 4.0016 29.6876 9.0883 2.1181 29.9633 5.1120 10.8402 13.8907 3.8414 3.2178 7.4804 4.3738 1.7603 18.4919 24.3975 15.7352 3.7406 8.1840 10.8217 26.8017 127.5641 50.2734 46.1468 55.4080 56.7068 23.2844 78.0828 225.2223 36.9125 107.2787 38.1510 43.2424 51.7817 36.2379 127.5731 83.9222 196.1859 87.5212 48.6041
0.7039 0.7499 0.6616 0.7467 0.7491 0.6978 0.4146 0.1602 0.3064 0.5463 0.6924 0.6393 0.5586 0.4261 0.4764 0.6658 0.4502 0.2785 0.7497 0.7289 0.2017 0.0661 0.7227 0.7258 0.7339 0.1185 0.3697 0.4256 0.5500 0.6937 0.7041 0.7491 0.7036 0.6936 0.4536 0.4105 0.4350 0.7260 0.6671 0.7469 0.5457 0.7479 0.7386 0.4069 0.7461 0.3467 0.4901 0.6487 0.3960 0.6410 0.6278 0.7499 0.4716 0.7390 0.7178 0.7176 0.7165 0.7442 0.3571 0.2518 0.2580 0.2058 0.5458 0.7478 0.1031 0.1085 0.0265 0.6842 0.7494 0.4680 0.7472 0.4103 0.2766 0.1858 0.6918 0.1966 0.5989 0.1696
0.8263 0.8571 0.7963 0.8550 0.8565 0.8220 0.5861 0.2762 0.4691 0.7066 0.8183 0.7800 0.7168 0.5975 0.6454 0.7994 0.6209 0.4357 0.8569 0.8432 0.3356 0.1241 0.8390 0.8411 0.8465 0.2118 0.5398 0.5971 0.7097 0.8191 0.8264 0.8566 0.8260 0.8191 0.6241 0.5820 0.6063 0.8413 0.8003 0.8551 0.7061 0.8558 0.8496 0.5784 0.8546 0.5149 0.6578 0.7869 0.5673 0.7812 0.7714 0.8571 0.6410 0.8499 0.8357 0.8356 0.8348 0.8533 0.5263 0.4023 0.4101 0.3414 0.7062 0.8557 0.1869 0.1958 0.0516 0.8125 0.8567 0.6376 0.8553 0.5819 0.4333 0.3134 0.8178 0.3286 0.7491 0.2900
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 6 7 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 12.00000 14.00307 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
992.36335 3514.98435 4055.21831
0.99995 0.00819 0.00624 -0.00820 0.99997 0.00124 -0.00623 -0.00129 0.99998
1
0.08728 0.02464 0.02136
1.81863 0.51344 0.44504
55.13 104.14 123.92 194.72 238.91 281.45 351.65 391.62 441.55 457.76 491.25 522.45 610.33 654.88 735.56 753.61 796.84 841.36 935.78 1039.89 1111.00 1185.50 1228.19 1305.60 1322.35 1449.47 1469.12 1528.07 1540.43 1566.62 1582.75 1590.12 1647.70 1668.91 1689.18 1732.61 1777.79 1783.28 1818.46 1844.48 1916.27 1986.60 2040.90 2064.36 2074.68 2103.09 2133.24 2151.87 2190.51 2230.74 2249.36 2259.63 2301.17 2359.11 2362.67 2376.69 2383.10 2392.05 2447.49 2604.38 2671.34 2706.41 4565.46 4606.00 4610.36 4617.54 4618.80 4690.71 4700.04 4710.02 4733.45 4736.57 4783.84 4804.85 4828.22 4866.26 4903.93 5607.18
0.264830
0.276714
0.277658
0.226468
-496.585315
-496.573431
-496.572487
-496.623677
1.716921D-04
MUNgauss
RevisionA2.1
retrievium
22-Nov-2022
GDB_13 Smiles: CC1C=CN=C(NCC=C)C1C
RHF
6-31G(d)
(6D,10F)
C1
164.131349
|X|Y|Z|
22.686837 43.903026 14.343082
24.264441
6
|36.858105|
|12.395378|36.858105|
|7.592662|12.616774|36.858105|
|5.745141|7.778762|14.391897|36.858105|
|5.326979|6.641340|7.894550|13.608261|53.358707|
|5.925088|7.600892|6.905026|8.336609|20.383613|36.858105|
|4.644526|5.182406|4.643014|5.372344|11.395618|14.012527|53.358707|
|3.620413|3.880687|3.788153|4.585976|9.414407|7.767789|17.865213|36.858105|
|3.088080|3.162291|2.994954|3.409437|6.178564|5.150993|10.730140|12.675486|36.858105|
|2.571230|2.664584|2.552772|2.871366|4.951565|4.004243|7.461612|7.623317|14.449903|36.858105|
|7.360559|12.345350|7.723623|6.948545|10.552572|12.470727|10.477612|4.972656|3.908572|3.238726|36.858105|
|6.231454|7.415124|4.934863|4.497048|6.880259|7.359568|9.109068|4.439369|3.876089|3.257795|12.436451|36.858105|
|17.555356|8.813506|7.019904|5.172952|6.101854|4.619357|5.082893|3.081091|2.668178|2.267922|5.422082|4.683000|0.500000|
|17.550092|8.697153|5.499988|4.451533|5.945952|5.107535|5.920380|3.378942|3.004403|2.523700|6.584318|6.841320|0.302151|0.500000|
|17.551835|8.748491|6.811145|5.973296|8.153424|6.493450|7.109423|4.126894|3.480497|2.817514|6.697897|5.656477|0.302185|0.300503|0.500000|
|8.912753|17.524641|8.938485|5.823394|6.767439|5.588322|5.723041|3.264685|2.755951|2.386891|8.959053|6.775802|0.212446|0.214336|0.173512|0.500000|
|6.251985|8.484996|17.710865|9.111956|7.665753|4.971768|5.007965|3.140246|2.568655|2.236507|5.553852|4.015583|0.184519|0.132441|0.152353|0.213637|0.500000|
|4.490910|5.527347|9.093811|17.716159|12.452366|5.945887|5.957006|4.060368|3.090236|2.666499|5.027753|3.597081|0.119170|0.100649|0.130371|0.126720|0.217314|0.500000|
|4.286434|4.774026|4.078044|4.433743|8.276342|9.439201|26.107956|9.140878|7.446927|5.574007|7.337727|7.732702|0.096141|0.117452|0.127774|0.113026|0.092228|0.102440|0.500000|
|3.209909|3.570227|3.612606|4.455322|8.819254|6.708236|12.313408|17.528939|8.888944|7.227795|4.542180|3.966326|0.077519|0.082911|0.098280|0.085370|0.084405|0.113500|0.202622|0.500000|
|3.731830|3.876302|3.944686|4.945959|10.247709|7.204195|12.615800|17.620093|8.919093|5.953660|4.609540|3.976590|0.089533|0.094221|0.122624|0.089180|0.091147|0.124288|0.181869|0.303646|0.500000|
|3.207760|3.145010|2.914007|3.231256|5.679342|4.778193|9.456872|8.670749|17.661104|9.172441|3.782449|3.891171|0.076755|0.088188|0.102161|0.076085|0.069786|0.080838|0.186451|0.171734|0.208076|0.500000|
|2.341618|2.383728|2.267340|2.498782|4.164880|3.352129|5.954226|5.472197|9.098046|17.713471|2.831838|2.923809|0.057921|0.064717|0.070863|0.060085|0.055909|0.064838|0.126439|0.142690|0.128945|0.218764|0.500000|
|2.421159|2.569984|2.507840|2.848647|4.871913|3.848954|6.838859|6.908721|9.087786|17.690823|3.127086|3.072833|0.059798|0.065449|0.072665|0.064467|0.061336|0.074483|0.140908|0.216567|0.150855|0.173604|0.289131|0.500000|
|5.483717|9.006403|7.113807|6.538548|9.279175|9.140410|8.588357|4.477471|3.546613|3.060985|17.477535|8.929838|0.124085|0.139096|0.137835|0.226589|0.150646|0.138154|0.173559|0.121556|0.113555|0.092694|0.074329|0.084591|0.500000|
|6.591496|6.451624|4.463875|4.151031|6.478009|6.707256|9.155754|4.540673|4.134341|3.381247|8.710718|17.582723|0.134423|0.217347|0.177440|0.157052|0.102373|0.093624|0.212220|0.107611|0.114974|0.121331|0.085390|0.085868|0.173407|0.500000|
|5.982758|7.021553|4.611902|3.982185|5.662362|5.436819|6.615934|3.549158|3.181156|2.762330|8.843233|17.558994|0.131020|0.194751|0.139738|0.208934|0.109347|0.090668|0.150012|0.090551|0.090667|0.089209|0.070256|0.073151|0.210050|0.301723|0.500000|
|4.625206|5.437932|4.104570|3.943960|6.214946|6.498776|9.159851|4.568355|4.112976|3.550949|8.726761|17.542114|0.102948|0.137374|0.122097|0.142710|0.095183|0.090612|0.247869|0.116176|0.108359|0.111740|0.088264|0.093847|0.218720|0.301314|0.303878|0.500000|
496.439569
-2565.618975
939.578833
-70.970235
-1200.570808
703.720661
-496.850147
2.000827
BCE8000000000001
418F329A4FFFFFFE
41262F5CAAAAAAA9
4077000000000000
B7A16C2614EA0800
40E6863FFFFFFFFF