Version2.5
2022-11-17T19:47:51Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
12-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1N=C(NC=C)C(=C)CC1=C
RHF
6-31G(d)
(6D,7F)
CC1N=C(NC=C)C(=C)CC1=C
C1[X(C10H14N2)]
72
C1
208
CC1N=C(NC=C)C(=C)CC1=C
C=CNC1=NC(C)C(=C)CC1=C
CC1N=C(NC=C)C(=C)CC1=C
InChIKey=PVSLPUOQXBWWNR-UHFFFAOYSA-N
InChI=1S/C10H14N2/c1-5-11-10-8(3)6-7(2)9(4)12-10/h5,9H,1-3,6H2,4H3,(H,11,12)
InChI=1/C10H14N2/c1-5-11-10-8(3)6-7(2)9(4)12-10/h5,9H,1-3,6H2,4H3,(H,11,12)/f/h11H
CC1N=C(NC=C)C(=C)CC1=C
C01[X(C10H14N2)]
72
C1
208
CC1N=C(NC=C)C(=C)CC1=C
CCN[C@H]1N[C@H](C)[C@H](C[C@H]1C)C
CCN[C@H]1N[C@H](C)[C@@H](C)C[C@H]1C
InChIKey=UDSGJJDLKVSVJI-JLIMGVALSA-N
InChI=1S/C10H22N2/c1-5-11-10-8(3)6-7(2)9(4)12-10/h7-12H,5-6H2,1-4H3/t7-,8+,9+,10-/m0/s1
InChI=1/C10H22N2/c1-5-11-10-8(3)6-7(2)9(4)12-10/h7-12H,5-6H2,1-4H3/t7-,8+,9+,10-/m0/s1
4.952202885826D+02
-2.523087390034D+03
683.8695809066
-495.6656769
1-A
2377.7256
44
164
208
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.58334 -15.53176 -11.31671 -11.26031 -11.25656 -11.25589 -11.24045 -11.23925 -11.23628 -11.21525 -11.20717 -11.19918 -1.29259 -1.20217 -1.10707 -1.07741 -1.00912 -0.99297 -0.94054 -0.87187 -0.84325 -0.78735 -0.76627 -0.72873 -0.67876 -0.66297 -0.63509 -0.62577 -0.61340 -0.59215 -0.58558 -0.56965 -0.55126 -0.54812 -0.52769 -0.51922 -0.51674 -0.51405 -0.47718 -0.41660 -0.39060 -0.36347 -0.34888 -0.30305
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.11911 0.18303 0.21141 0.23366 0.24477 0.25904 0.26762 0.28599 0.29225 0.29852 0.31232 0.32140 0.33084 0.33402 0.34543 0.35339 0.36640 0.37265 0.40386 0.40784 0.42844 0.46253 0.49734 0.51156 0.51621 0.52940 0.53571 0.55363 0.56803 0.59399 0.70459 0.72234 0.73205 0.74897 0.75339 0.76201 0.77927 0.79413 0.80813 0.82127 0.84260 0.85036 0.86667 0.88170 0.88814 0.90289 0.91122 0.92037 0.94074 0.95462 0.97448 1.00495 1.00843 1.03087 1.03717 1.07968 1.09237 1.10353 1.11513 1.12393 1.13738 1.14084 1.15233 1.16779 1.17474 1.18958 1.19319 1.20867 1.21777 1.22524 1.22952 1.25325 1.25751 1.26523 1.27356 1.28337 1.29144 1.34494 1.35083 1.38372 1.40003 1.42181 1.45828 1.52288 1.55345 1.57981 1.59206 1.61490 1.66516 1.67488 1.72964 1.76355 1.78499 1.83259 1.84542 1.87811 1.93515 1.94545 1.95755 1.97557 2.02083 2.05125 2.06878 2.10209 2.11474 2.14312 2.17010 2.19662 2.20767 2.23049 2.25515 2.27441 2.31257 2.32124 2.33317 2.35044 2.37798 2.42331 2.43038 2.46053 2.48786 2.50224 2.54898 2.55194 2.58398 2.61070 2.64091 2.66748 2.69428 2.70995 2.73335 2.75026 2.76584 2.77630 2.81342 2.84964 2.85951 2.86982 2.93029 2.94236 3.01380 3.02266 3.04925 3.14116 3.16576 3.23171 3.23986 3.27833 3.36387 3.38766 3.58559 3.68813 4.46754 4.52863 4.55711 4.57502 4.58717 4.63684 4.69425 4.76134 4.80531 4.94809 5.00362 5.05977
11.48747
0.8781 2.1795 0.8488
2.4984
|XX|YY|ZZ|XY|XZ|YZ|
-72.0404 -68.3639 -75.3920 -2.1912 -1.3762 2.7868
|XX|YY|ZZ|XY|XZ|YZ|
-0.1083 3.5682 -3.4599 -2.1912 -1.3762 2.7868
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
0.1430 13.0015 2.3320 -2.7046 7.2742 -0.8128 5.1539 -2.9740 -2.0852 -1.3103
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2197.7630 -834.7973 -199.8966 6.0219 -42.4948 4.5422 7.0037 -0.7369 5.8908 -476.2617 -421.9559 -189.3463 29.3844 5.7993 -7.8459
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 67 68 69 70 71 72
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
52.7580 78.5301 124.5039 125.4032 158.6333 180.3946 248.6529 278.7108 342.5505 360.0851 390.8090 417.0398 443.6848 508.8149 524.0497 568.3296 610.3191 666.0712 735.1102 742.6334 771.5028 800.1072 850.0045 877.5729 899.6299 970.7689 1017.9575 1029.7245 1051.5581 1057.9929 1068.2779 1088.9985 1098.8034 1135.9974 1146.5609 1205.8335 1241.3215 1286.2822 1326.1028 1357.6889 1416.9416 1440.8122 1449.7852 1460.8613 1471.4698 1474.4426 1554.8162 1564.2301 1588.4250 1603.2570 1627.7645 1635.2073 1642.0523 1688.2140 1854.7473 1879.1205 1889.0319 1921.7257 3187.6476 3209.8705 3219.4301 3274.5536 3277.0720 3289.1033 3323.6694 3331.7466 3344.0228 3397.3694 3419.3382 3421.4599 3446.0542 3891.7950
3.6277 3.1058 2.6261 2.6731 2.9119 3.5334 1.7293 1.3535 3.1392 3.6647 2.9731 3.1170 2.3595 3.6937 1.1416 2.8758 3.8864 2.8294 2.1593 3.2443 1.5721 1.2150 2.6289 1.7494 2.7637 1.3692 1.9606 1.9586 1.4202 1.5743 1.4653 1.4711 2.1595 1.7755 1.1700 2.3473 1.9025 1.4456 2.5680 2.4453 1.8699 1.2587 1.6264 1.9023 1.3447 1.8084 1.2513 1.3636 1.2082 1.1995 1.1048 1.0593 1.0539 1.6894 5.4530 3.9466 5.3754 7.5570 1.0697 1.0361 1.0865 1.0991 1.0989 1.1038 1.0625 1.0652 1.0629 1.1167 1.1094 1.1168 1.0979 1.0774
0.0059 0.0113 0.0240 0.0248 0.0432 0.0677 0.0630 0.0619 0.2170 0.2800 0.2675 0.3194 0.2737 0.5634 0.1847 0.5473 0.8529 0.7396 0.6875 1.0542 0.5513 0.4583 1.1191 0.7938 1.3179 0.7602 1.1970 1.2236 0.9252 1.0382 0.9853 1.0279 1.5362 1.3500 0.9062 2.0109 1.7272 1.4092 2.6608 2.6557 2.2119 1.5395 2.0141 2.3919 1.7155 2.3163 1.7823 1.9658 1.7961 1.8166 1.7246 1.6689 1.6742 2.8369 11.0524 8.2108 11.3016 16.4430 6.4041 6.2899 6.6351 6.9434 6.9533 7.0354 6.9155 6.9669 7.0033 7.5944 7.6422 7.7025 7.6818 9.6149
0.0927 1.7086 1.7971 1.2085 0.3176 0.2300 0.2069 0.0634 6.9840 0.9409 7.9907 12.5390 0.5405 17.1269 89.8336 0.8012 4.9270 5.1987 10.0257 8.0485 0.0142 1.0765 11.9400 6.5667 3.3229 80.6165 10.4497 7.4374 37.8464 7.8211 1.9124 38.2451 14.6371 1.0755 14.6243 8.3377 17.1644 14.7530 40.3369 318.0125 4.8016 5.1535 1.6905 20.3332 49.4777 81.4465 5.4048 22.7439 29.6390 2.4920 9.0711 5.6277 1.9001 231.2502 262.9378 293.2132 13.3211 190.6975 19.8333 38.8954 24.5049 51.4049 27.9925 35.7648 16.2135 7.8624 8.4289 19.0744 10.1138 14.5948 9.6242 26.5375
0.8187 9.1828 9.2631 1.4302 5.7379 3.2886 1.3913 0.5753 4.9557 2.1533 2.4031 1.4406 3.6895 4.5590 7.2111 1.8215 3.0066 6.5279 5.0673 14.3356 8.0808 2.9644 4.9241 5.0747 2.5358 6.7814 3.0869 4.9131 1.8456 3.0270 1.9317 6.1812 6.8295 2.9665 5.0856 7.1702 3.5543 10.1148 19.8327 1.2967 1.4575 57.1921 6.8862 15.8549 23.5835 11.7031 3.7658 34.3136 35.0898 22.2430 8.0202 19.5617 13.5702 3.1664 14.3412 99.9698 33.3751 238.4509 68.9271 117.0635 96.7791 37.4868 72.6271 91.5151 105.4220 79.4651 102.1026 79.7787 89.0091 71.8197 38.1006 47.4948
0.7286 0.7441 0.7466 0.7240 0.7350 0.7499 0.7481 0.7065 0.2875 0.7365 0.7033 0.1599 0.3765 0.5321 0.6005 0.7491 0.4737 0.3990 0.4043 0.0229 0.7448 0.7262 0.7035 0.7478 0.6588 0.7500 0.7199 0.5123 0.5535 0.7306 0.3207 0.6791 0.1402 0.4785 0.7445 0.5071 0.5118 0.7161 0.7495 0.6193 0.6284 0.3938 0.7493 0.2715 0.2891 0.3743 0.3833 0.4443 0.2948 0.7446 0.3828 0.7387 0.7484 0.6663 0.4691 0.4227 0.2240 0.1561 0.2354 0.0020 0.3169 0.7141 0.4447 0.7173 0.1163 0.1301 0.1157 0.7493 0.7042 0.7491 0.1863 0.1413
0.8430 0.8533 0.8549 0.8399 0.8473 0.8571 0.8559 0.8280 0.4466 0.8483 0.8258 0.2758 0.5470 0.6946 0.7504 0.8566 0.6429 0.5705 0.5758 0.0447 0.8538 0.8414 0.8259 0.8557 0.7943 0.8571 0.8371 0.6775 0.7126 0.8443 0.4856 0.8089 0.2459 0.6473 0.8535 0.6730 0.6771 0.8346 0.8568 0.7649 0.7718 0.5651 0.8567 0.4270 0.4485 0.5447 0.5542 0.6153 0.4554 0.8536 0.5537 0.8497 0.8561 0.7998 0.6386 0.5942 0.3661 0.2700 0.3811 0.0041 0.4813 0.8332 0.6156 0.8354 0.2083 0.2302 0.2074 0.8567 0.8264 0.8565 0.3141 0.2477
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
6 6 7 6 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 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
1131.58306 2823.13847 3680.19530
0.99998 -0.00649 -0.00000 0.00649 0.99998 -0.00217 0.00002 0.00217 1.00000
1
0.07654 0.03068 0.02354
1.59488 0.63927 0.49039
75.91 112.99 179.13 180.43 228.24 259.55 357.76 401.00 492.85 518.08 562.29 600.03 638.36 732.07 753.99 817.70 878.11 958.33 1057.66 1068.48 1110.02 1151.18 1222.97 1262.63 1294.37 1396.72 1464.61 1481.54 1512.96 1522.22 1537.01 1566.83 1580.93 1634.45 1649.65 1734.93 1785.98 1850.67 1907.97 1953.41 2038.66 2073.01 2085.92 2101.85 2117.12 2121.39 2237.03 2250.58 2285.39 2306.73 2341.99 2352.70 2362.55 2428.96 2668.57 2703.64 2717.90 2764.93 4586.31 4618.29 4632.04 4711.35 4714.98 4732.29 4782.02 4793.64 4811.30 4888.06 4919.67 4922.72 4958.10 5599.42
0.239289
0.250700
0.251644
0.201812
-495.426388
-495.414977
-495.414033
-495.463865
1.671373D-04
MUNgauss
RevisionA2.1
retrievium
17-Nov-2022
GDB_13 Smiles: CC1N=C(NC=C)C(=C)CC1=C
RHF
6-31G(d)
(6D,10F)
C1
162.115699
|X|Y|Z|
39.823297 25.377764 12.156725
23.074682
6
|36.858105|
|12.416369|36.858105|
|7.878922|13.113218|53.358707|
|5.575511|8.001201|20.619633|36.858105|
|4.189801|5.216712|11.325055|13.798337|53.358707|
|3.860241|4.493834|9.295794|7.797050|18.660085|36.858105|
|3.101490|3.435842|6.332619|5.206246|10.801055|14.415837|36.858105|
|4.796752|6.602748|10.642126|12.729990|10.656236|5.073554|3.946974|36.858105|
|3.601246|4.603685|7.205269|7.675165|9.039418|4.492665|3.737960|14.417699|36.858105|
|5.698856|7.509813|9.108517|7.613696|6.968689|3.874787|3.140832|12.630096|7.628432|36.858105|
|7.551073|12.546454|10.358194|6.829356|6.224180|3.724616|2.979024|7.835990|5.392891|12.633893|36.858105|
|5.698243|7.637313|7.070068|4.762037|4.844466|3.029757|2.512276|5.446169|4.362721|7.658916|14.445684|36.858105|
|17.577849|8.834002|9.981739|5.095586|5.586345|4.039980|3.259755|4.127025|3.218505|4.483803|5.510711|4.448357|0.500000|
|17.563248|8.781813|7.705754|4.381151|4.668078|3.185858|2.643954|4.049587|3.177969|4.992243|6.854997|5.979859|0.299743|0.500000|
|17.550021|8.760423|9.484257|5.539594|5.760886|3.812953|3.114466|4.972928|3.714306|6.106323|6.844445|5.078985|0.301702|0.300626|0.500000|
|8.951839|17.556118|12.672022|6.224498|6.155488|4.122315|3.212571|5.223091|3.984601|5.601072|8.969687|7.270403|0.214580|0.215745|0.173956|0.500000|
|3.621272|4.328351|8.262662|9.373209|26.098381|9.329967|7.326951|7.491956|7.343750|4.856631|4.076487|3.255085|0.097226|0.084571|0.104591|0.104738|0.500000|
|4.312865|5.021702|10.629519|7.328549|12.563872|17.791356|9.090237|4.683412|3.994532|3.790688|3.879443|3.165823|0.130926|0.097644|0.113379|0.132261|0.180294|0.500000|
|2.794118|3.080084|5.466961|4.690884|9.599802|9.042214|17.689662|3.828410|3.800637|3.025904|2.781831|2.366150|0.079823|0.067076|0.079339|0.079358|0.213144|0.172687|0.500000|
|2.868851|3.096372|5.472574|4.216621|7.708901|9.160430|17.756411|3.290716|3.110139|2.734552|2.661721|2.289261|0.085604|0.068851|0.079131|0.082314|0.144439|0.217867|0.288396|0.500000|
|3.201756|4.011951|6.573831|6.934724|9.874559|4.906859|4.185950|9.046220|17.732172|5.463108|4.348801|3.640530|0.082178|0.078534|0.090600|0.099959|0.241696|0.116315|0.121439|0.094850|0.500000|
|3.227997|3.972405|5.770764|5.500999|6.592841|3.587730|3.107131|9.119785|17.715000|6.970210|4.902754|4.236971|0.079589|0.081616|0.093092|0.097285|0.147621|0.090685|0.088609|0.073784|0.289779|0.500000|
|4.464780|5.480304|6.677009|5.545086|5.692550|3.266073|2.747602|8.865935|7.231834|17.598089|8.841366|7.249702|0.101058|0.115830|0.131470|0.125393|0.114810|0.088020|0.074911|0.067160|0.142876|0.218424|0.500000|
|6.096981|6.758307|8.420228|6.730828|6.577463|3.774711|3.110478|8.937039|6.051293|17.494244|8.904617|6.002561|0.131788|0.145418|0.206439|0.137846|0.129385|0.102239|0.083566|0.075571|0.129442|0.155877|0.301677|0.500000|
|4.457024|5.465733|5.703535|4.084431|4.337658|2.705507|2.294900|4.956586|4.256972|6.966224|9.084195|17.700503|0.100429|0.130061|0.117139|0.143657|0.083451|0.076888|0.061050|0.058103|0.097825|0.121836|0.218304|0.153539|0.500000|
|5.497496|6.971379|6.437757|4.142574|4.376322|2.845575|2.377530|4.373947|3.624769|5.481154|9.094237|17.694023|0.124071|0.170716|0.128536|0.216177|0.080882|0.084442|0.061614|0.061154|0.087705|0.096905|0.142940|0.129100|0.289129|0.500000|
495.220683
-2523.088447
918.551881
-70.219427
-1179.535310
683.869630
-495.665680
2.000899
BCF7FFFFFFFFFFFD
419964E48FFFFFFF
413277EC0BA2E8B9
4078000000000000
3BC79CA100000000
40E6864000000000