Version2.5
2022-11-23T01:28:22Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
08-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(=C)NC(=N)CC=CC1=C
RHF
6-31G(d)
(6D,7F)
CC1C(=C)NC(=N)CC=CC1=C
C1[X(C10H14N2)]
72
C1
208
CC1C(=C)NC(=N)CC=CC1=C
N=C1CC=CC(=C)C(C(=C)N1)C
CC1C(=C)NC(=N)CC=CC1=C
InChIKey=PTUBPVURRGQWLD-UHFFFAOYSA-N
InChI=1S/C10H14N2/c1-7-5-4-6-10(11)12-9(3)8(7)2/h4-5,8H,1,3,6H2,2H3,(H2,11,12)
InChI=1/C10H14N2/c1-7-5-4-6-10(11)12-9(3)8(7)2/h4-5,8H,1,3,6H2,2H3,(H2,11,12)/f/h11-12H
CC1C(=C)NC(=N)CC=CC1=C
C01[X(C10H14N2)]
72
C1
208
CC1C(=C)NC(=N)CC=CC1=C
N[C@H]1CCC[C@H]([C@H]([C@H](N1)C)C)C
C[C@@H]1CCC[C@H](N)N[C@H](C)[C@@H]1C
InChIKey=AILYBIPILQYBQK-ZYUZMQFOSA-N
InChI=1S/C10H22N2/c1-7-5-4-6-10(11)12-9(3)8(7)2/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m1/s1
InChI=1/C10H22N2/c1-7-5-4-6-10(11)12-9(3)8(7)2/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m1/s1
4.952044759256D+02
-2.578725329285D+03
711.5561183573
-495.6399614
1-A
1829.0477
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|
-15.56871 -15.54483 -11.30957 -11.27497 -11.24040 -11.23797 -11.23306 -11.23032 -11.22693 -11.21607 -11.21302 -11.21195 -1.27820 -1.17965 -1.11397 -1.07240 -1.01698 -0.98668 -0.95578 -0.86730 -0.82224 -0.77001 -0.76017 -0.70855 -0.68876 -0.64854 -0.64637 -0.62480 -0.60564 -0.60494 -0.58165 -0.56440 -0.55607 -0.54609 -0.51758 -0.51355 -0.48987 -0.46870 -0.44092 -0.43204 -0.42211 -0.36093 -0.34665 -0.33629
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.14569 0.18256 0.19122 0.20434 0.22986 0.25911 0.26606 0.28588 0.29076 0.30134 0.30262 0.31667 0.32338 0.33187 0.33665 0.34354 0.35635 0.37145 0.39400 0.42230 0.42606 0.45298 0.46220 0.49629 0.52884 0.54610 0.56667 0.59047 0.61565 0.63827 0.70206 0.71511 0.73390 0.73989 0.75426 0.78389 0.78585 0.81277 0.82633 0.83249 0.84433 0.86086 0.87779 0.89180 0.89481 0.90677 0.91424 0.93102 0.94859 0.97052 0.99773 1.00448 1.01077 1.03549 1.05016 1.05718 1.07317 1.10461 1.11967 1.12597 1.12870 1.14672 1.16152 1.16668 1.17606 1.17950 1.19007 1.19995 1.21270 1.21876 1.22857 1.23103 1.23757 1.24961 1.25868 1.27940 1.28812 1.33486 1.35657 1.37777 1.41355 1.43908 1.46686 1.50822 1.53556 1.55752 1.60270 1.61174 1.69530 1.72211 1.75862 1.79454 1.82409 1.85572 1.86601 1.92433 1.95012 1.95827 1.97632 2.02398 2.03873 2.05126 2.07013 2.08844 2.10888 2.15159 2.15717 2.18019 2.23672 2.25215 2.26421 2.28279 2.29766 2.30155 2.34112 2.37219 2.37877 2.40022 2.41925 2.47878 2.49944 2.52091 2.53236 2.54535 2.59528 2.61169 2.64823 2.67176 2.70177 2.71215 2.72420 2.76712 2.78115 2.80323 2.83162 2.85194 2.86303 2.91546 2.92306 2.94170 2.96426 3.01769 3.05707 3.12157 3.19667 3.21734 3.25319 3.30737 3.33475 3.38859 3.39419 3.48659 4.32776 4.44159 4.57317 4.58601 4.61587 4.64701 4.75616 4.79646 4.86509 4.99844 5.03383 5.14406
13.11524
1.1642 -0.0863 -1.2383
1.7018
|XX|YY|ZZ|XY|XZ|YZ|
-72.3592 -69.5590 -74.8378 4.1206 5.7813 -3.5461
|XX|YY|ZZ|XY|XZ|YZ|
-0.1072 2.6930 -2.5859 4.1206 5.7813 -3.5461
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
0.4276 16.9743 2.6343 8.0171 -6.9045 -7.5629 1.0558 -1.9918 -10.8314 6.2552
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1070.8893 -884.3646 -465.0406 13.0521 35.4831 34.9682 -7.0560 13.2181 -16.8907 -359.7802 -265.4318 -231.2561 -9.4528 12.8633 9.3237
0
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162.11570
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|
58.8512 97.0804 103.0623 135.7319 214.9497 239.8871 261.3732 277.9509 323.2135 362.4760 404.2589 461.3225 512.6333 535.2043 576.7255 620.0182 668.9774 712.5280 748.1830 767.1636 813.5395 835.1589 876.3655 885.2332 910.4307 993.3337 1003.3954 1004.2698 1020.3076 1076.9104 1080.1765 1091.6130 1101.3565 1116.3740 1139.7121 1183.9550 1204.5301 1216.4565 1346.1561 1353.0382 1406.1162 1429.8031 1442.8880 1458.5331 1473.9811 1524.5136 1537.4687 1549.9622 1556.2528 1594.4316 1609.7830 1621.1827 1640.4214 1649.0749 1852.4147 1865.8631 1901.8566 1929.9023 3191.0798 3210.1525 3244.2141 3262.7926 3272.5412 3302.6861 3311.9476 3328.6013 3329.5486 3341.2552 3406.6430 3410.3751 3713.1514 3760.8426
3.1567 3.4985 3.9043 3.9211 3.1538 2.5710 2.1947 1.3624 2.8653 3.0941 3.3599 2.4089 3.2116 2.0217 3.5446 2.1386 3.2372 3.7907 1.6350 1.4756 1.6616 1.7525 2.0293 1.8915 2.2470 2.0192 1.5789 1.9316 1.9347 1.4955 1.4810 1.5349 1.5780 2.0457 1.5022 1.7419 1.8051 1.9950 1.1544 1.2206 1.9975 2.8335 1.4430 1.3376 1.6146 1.3597 1.8422 1.4313 1.2409 1.2324 1.1508 1.1791 1.0438 1.0565 4.8635 4.7103 7.1051 9.7146 1.0700 1.0389 1.0858 1.0937 1.1018 1.1019 1.0846 1.0636 1.0645 1.0952 1.1167 1.1152 1.0756 1.0743
0.0064 0.0194 0.0244 0.0426 0.0859 0.0872 0.0883 0.0620 0.1764 0.2395 0.3235 0.3021 0.4973 0.3412 0.6946 0.4844 0.8536 1.1339 0.5392 0.5117 0.6479 0.7202 0.9183 0.8733 1.0973 1.1739 0.9366 1.1478 1.1867 1.0219 1.0181 1.0776 1.1277 1.5022 1.1497 1.4386 1.5431 1.7393 1.2325 1.3166 2.3270 3.4130 1.7700 1.6765 2.0668 1.8619 2.5657 2.0259 1.7707 1.8459 1.7570 1.8258 1.6549 1.6928 9.8327 9.6617 15.1418 21.3180 6.4193 6.3077 6.7333 6.8598 6.9521 7.0815 7.0095 6.9433 6.9530 7.2037 7.6358 7.6422 8.7378 8.9529
0.3055 1.1538 0.3226 0.9792 0.4454 0.4246 4.1669 1.5365 0.4376 0.8857 2.1660 7.3195 1.2383 22.0306 18.3381 16.7048 14.4073 2.2151 12.8463 29.4730 3.4621 30.9209 19.7799 28.4722 12.2641 9.9562 39.9663 11.3710 18.9422 36.3524 13.2194 3.6122 58.8847 1.6799 1.3913 3.6270 32.2330 45.2340 4.8259 3.6175 14.3653 109.8752 22.4716 0.9399 32.8521 23.8161 37.5790 15.4074 3.8832 3.6168 17.1935 2.0334 6.0088 1.2350 6.8277 90.4824 2.7010 114.2050 27.1687 33.3980 13.0056 12.5744 38.8742 30.6359 5.2114 16.0186 7.7286 47.2300 16.7128 17.4872 0.2093 9.1576
1.7432 7.4057 3.7059 3.0817 3.4682 2.8201 0.6228 1.1603 5.2791 4.6517 3.5401 2.1569 2.7669 2.0697 4.1076 10.9474 4.0967 4.7421 5.7920 2.6178 6.3191 2.6831 9.8448 3.5686 2.4115 8.7163 1.2001 7.0493 4.5654 2.4924 1.3099 1.0550 1.4117 6.5184 2.6947 3.3528 2.0936 6.7515 5.6773 8.1221 4.6738 1.7205 15.3137 9.7268 1.2853 10.4990 12.1351 9.6762 1.1680 20.9023 17.5071 10.8345 16.0107 12.1095 20.1812 41.9850 59.6305 18.6411 125.0565 94.6995 48.3357 99.0947 76.9212 36.2839 59.7116 45.1640 121.8023 210.7549 69.4799 72.9672 56.6764 62.6093
0.7483 0.7291 0.7018 0.5675 0.7418 0.7454 0.6897 0.6364 0.6384 0.7483 0.7171 0.3695 0.6263 0.7239 0.5268 0.1256 0.1382 0.0756 0.3781 0.3002 0.1392 0.7468 0.2881 0.4661 0.7399 0.5176 0.2318 0.4478 0.6800 0.7496 0.2033 0.3002 0.7499 0.7170 0.6428 0.7413 0.7319 0.7497 0.7469 0.4972 0.7497 0.7348 0.7099 0.6464 0.6889 0.2198 0.7304 0.7484 0.6032 0.2330 0.5378 0.6851 0.6920 0.7379 0.6373 0.1914 0.1212 0.4783 0.1961 0.0516 0.2749 0.4858 0.7194 0.7454 0.7350 0.2367 0.0882 0.1965 0.7259 0.7238 0.3100 0.2415
0.8560 0.8433 0.8248 0.7241 0.8518 0.8541 0.8164 0.7778 0.7793 0.8560 0.8352 0.5397 0.7702 0.8399 0.6900 0.2231 0.2429 0.1405 0.5487 0.4617 0.2444 0.8550 0.4474 0.6358 0.8505 0.6821 0.3763 0.6186 0.8095 0.8569 0.3378 0.4618 0.8571 0.8352 0.7826 0.8514 0.8452 0.8569 0.8551 0.6641 0.8569 0.8471 0.8304 0.7852 0.8158 0.3604 0.8442 0.8561 0.7525 0.3780 0.6994 0.8131 0.8180 0.8492 0.7785 0.3213 0.2162 0.6471 0.3279 0.0982 0.4313 0.6539 0.8368 0.8541 0.8473 0.3828 0.1621 0.3285 0.8412 0.8398 0.4732 0.3890
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 6 6 7 6 7 6 6 6 6 6 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
1586.29707 1762.40046 2383.75804
0.99886 0.04669 0.00955 -0.04675 0.99889 0.00564 -0.00928 -0.00608 0.99994
1
0.05460 0.04915 0.03634
1.13771 1.02402 0.75710
84.67 139.68 148.28 195.29 309.26 345.14 376.06 399.91 465.03 521.52 581.64 663.74 737.56 770.04 829.78 892.07 962.51 1025.17 1076.47 1103.78 1170.50 1201.61 1260.89 1273.65 1309.91 1429.19 1443.66 1444.92 1468.00 1549.43 1554.13 1570.59 1584.61 1606.21 1639.79 1703.45 1733.05 1750.21 1936.82 1946.72 2023.09 2057.17 2075.99 2098.50 2120.73 2193.44 2212.07 2230.05 2239.10 2294.03 2316.12 2332.52 2360.20 2372.65 2665.21 2684.56 2736.35 2776.70 4591.25 4618.69 4667.70 4694.43 4708.46 4751.83 4765.15 4789.11 4790.48 4807.32 4901.40 4906.77 5342.40 5411.01
0.240265
0.251202
0.252146
0.203712
-495.399696
-495.388759
-495.387815
-495.436249
1.624484D-04
MUNgauss
RevisionA2.1
retrievium
23-Nov-2022
GDB_13 Smiles: CC1C(=C)NC(=N)CC=CC1=C
RHF
6-31G(d)
(6D,10F)
C1
162.115699
|X|Y|Z|
28.221856 26.159178 18.661944
23.972989
8
|36.858105|
|12.383808|36.858105|
|7.610262|12.528174|36.858105|
|5.693362|7.653984|14.394159|36.858105|
|5.994961|7.650093|13.429427|7.941260|53.358707|
|4.604183|5.993615|7.799719|5.584264|17.912997|36.858105|
|3.755633|4.930576|6.276317|5.185089|10.850547|15.257357|53.358707|
|4.232888|4.934769|5.344791|4.035284|10.455139|12.675481|10.820797|36.858105|
|4.991461|5.500918|5.059758|3.756034|8.477723|7.473723|7.352183|12.632897|36.858105|
|6.393385|7.292581|5.585083|4.047484|8.030103|6.297776|6.623874|7.458723|14.425775|36.858105|
|7.496590|12.457302|7.465491|5.165493|8.782434|6.483038|7.286291|5.951579|7.499626|12.706271|36.858105|
|5.204616|7.685558|5.595873|4.427682|6.596055|5.264152|6.759603|4.823626|5.579721|7.794982|14.421694|36.858105|
|17.569659|8.798326|6.941359|5.991069|7.218658|3.992804|4.594301|3.580283|3.968301|4.712157|5.483474|4.238356|0.500000|
|17.542022|8.771635|5.518015|4.445034|6.272068|3.879842|4.455153|3.746331|4.616492|6.192953|6.953268|5.171817|0.300988|0.500000|
|17.596581|8.746608|6.914820|5.073424|8.869438|4.904989|5.199311|4.763601|5.759019|6.855807|6.660189|4.603438|0.301291|0.300825|0.500000|
|8.915764|17.585243|9.060306|7.439349|7.732648|4.776507|5.847265|3.965183|4.306098|5.520167|9.010907|7.491411|0.217091|0.211584|0.173731|0.500000|
|5.463044|7.022620|9.098413|17.731917|7.670691|4.382618|5.703680|3.393576|3.290228|3.652623|4.738872|4.260424|0.168771|0.123767|0.127693|0.224527|0.500000|
|4.476286|5.469388|9.063663|17.693415|9.744187|5.259852|6.936967|3.801266|3.388494|3.483973|4.162355|3.674503|0.131393|0.100694|0.117669|0.145686|0.288959|0.500000|
|4.902894|5.725323|9.523731|7.657658|25.890187|9.494785|9.613487|6.204582|4.905422|4.539472|4.833582|3.909896|0.129479|0.107704|0.147936|0.129370|0.149142|0.226748|0.500000|
|3.736593|4.992848|6.884863|6.242955|10.559638|10.189695|25.757377|5.833554|4.437552|4.245128|4.962572|4.687037|0.096151|0.089471|0.102681|0.125623|0.136287|0.176938|0.205060|0.500000|
|3.489230|4.072206|4.326446|3.470789|7.656563|9.019323|10.433499|17.572223|8.909689|6.002225|5.013299|4.483453|0.083818|0.088628|0.105308|0.095726|0.083122|0.092348|0.135554|0.152049|0.500000|
|3.914541|4.250622|4.741977|3.730612|9.544541|9.050372|8.500921|17.495947|9.022877|5.800655|4.692312|3.847596|0.094631|0.095794|0.126945|0.096306|0.087154|0.100742|0.174478|0.137941|0.302702|0.500000|
|4.245086|4.335183|4.010402|3.143582|6.546446|5.471301|5.822765|8.740771|17.671762|9.288475|5.479992|4.422047|0.096675|0.113264|0.138141|0.098626|0.078021|0.080394|0.112729|0.100297|0.203877|0.220236|0.500000|
|5.982054|5.947290|4.479410|3.452931|6.196422|4.655229|5.197362|5.462516|9.295150|17.659172|8.733439|6.461279|0.124145|0.180843|0.176720|0.134849|0.089552|0.083378|0.103024|0.095295|0.130806|0.129166|0.229830|0.500000|
|4.198543|5.480632|4.385143|3.598129|5.577873|4.696194|6.199049|4.655394|5.463885|7.150727|9.087699|17.713538|0.097100|0.118873|0.108239|0.146582|0.095893|0.086511|0.094601|0.115478|0.127431|0.102897|0.125066|0.174883|0.500000|
|4.764755|7.062987|5.403147|4.625453|5.976489|4.579996|6.214046|3.990801|4.324661|5.533687|9.081782|17.696018|0.114108|0.130792|0.113245|0.227124|0.129888|0.105493|0.101922|0.127277|0.104384|0.091833|0.099024|0.134680|0.289084|0.500000|
495.204521
-2578.725218
946.520852
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711.556170
-495.639957
2.000879
BBF79CA0FFFFFFFD
419AF74B7FFFFFFB
41339C93FFFFFFFC
40B20BFFFFFFFFFE
3BD79CA100000000
4137E99800000002