Version2.5
2022-12-21T20:16:27Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
27-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(CC#C)C=NC2=N1
RHF
6-31G(d)
(6D,7F)
CC1CN2N(CC#C)C=NC2=N1
C1[X(C8H10N4)]
60
C1
200
CC1CN2N(CC#C)C=NC2=N1
C#CCN1C=NC2=NC(CN12)C
CC1CN2N(CC#C)C=NC2=N1
InChIKey=KNBHWYSKCSTQPI-UHFFFAOYSA-N
InChI=1S/C8H10N4/c1-3-4-11-6-9-8-10-7(2)5-12(8)11/h1,6-7H,4-5H2,2H3
InChI=1/C8H10N4/c1-3-4-11-6-9-8-10-7(2)5-12(8)11/h1,6-7H,4-5H2,2H3
CC1CN2N(CC#C)C=NC2=N1
C01[X(C8H10N4)]
60
C1
200
CC1CN2N(CC#C)C=NC2=N1
CCCN1CN[C@H]2[N@@]1C[C@@H](N2)C
CCCN1CN[C@@H]2N[C@@H](C)CN12
InChIKey=ZFUHKRRVUOJWCZ-JGVFFNPUSA-N
InChI=1S/C8H18N4/c1-3-4-11-6-9-8-10-7(2)5-12(8)11/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1
InChI=1/C8H18N4/c1-3-4-11-6-9-8-10-7(2)5-12(8)11/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1
5.259023387308D+02
-2.612996098580D+03
692.0714986520
-526.4309354
1-A
1949.9216
43
157
200
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.13192 0.18835 0.20214 0.23458 0.23992 0.25303 0.26067 0.26445 0.28851 0.30054 0.31307 0.31973 0.33462 0.34349 0.35048 0.36854 0.40508 0.40810 0.41945 0.43791 0.44380 0.46996 0.49365 0.53896 0.59216 0.61396 0.62525 0.64684 0.70024 0.71125 0.72443 0.72659 0.75606 0.77450 0.79672 0.81791 0.82613 0.83403 0.85593 0.86516 0.88553 0.90649 0.92953 0.93573 0.94878 0.96744 0.97281 0.97852 0.99417 1.00417 1.02851 1.04004 1.05104 1.07461 1.08887 1.09599 1.10655 1.12925 1.13717 1.15375 1.16752 1.17182 1.18209 1.19512 1.20030 1.21827 1.23432 1.23853 1.26044 1.26864 1.28539 1.36232 1.38512 1.42821 1.43294 1.51375 1.54344 1.56431 1.58902 1.61202 1.66921 1.68434 1.72272 1.74049 1.76891 1.79067 1.80071 1.83929 1.84874 1.86618 1.88750 1.90782 1.94396 1.99719 2.03306 2.08490 2.09187 2.11755 2.13254 2.14877 2.19827 2.22432 2.23353 2.25596 2.26591 2.27205 2.27968 2.31152 2.32954 2.38457 2.39456 2.42418 2.45066 2.46417 2.49037 2.50240 2.55609 2.56623 2.59860 2.62533 2.66572 2.70619 2.73334 2.77999 2.80029 2.82914 2.87507 2.89609 2.91402 2.93144 2.95204 2.99455 3.02988 3.04359 3.05580 3.07487 3.10549 3.17229 3.22071 3.25006 3.29099 3.38899 3.52295 3.58850 3.78127 4.36959 4.51076 4.55804 4.58517 4.66138 4.69282 4.70304 4.73182 4.77610 4.90298 5.04452 5.14236
12.38326
3.6098 -2.4456 3.2200
5.4203
|XX|YY|ZZ|XY|XZ|YZ|
-65.7868 -73.5068 -68.6730 6.8431 -4.5426 5.2366
|XX|YY|ZZ|XY|XZ|YZ|
3.5354 -4.1846 0.6492 6.8431 -4.5426 5.2366
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
16.9156 -7.6420 2.5723 17.3199 -7.6705 4.4971 12.9273 -15.7254 5.9027 5.6326
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1690.7743 -642.0698 -336.2017 31.1352 -43.6388 21.4433 29.5628 -23.5551 20.2232 -367.0533 -296.6020 -155.9949 45.0842 -29.2386 -25.0635
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
55.1185 74.7005 128.4670 186.7034 239.5744 270.0631 292.0765 336.7316 379.5251 388.9022 471.4954 539.0485 589.0000 692.8984 732.9137 749.1395 804.6213 838.6515 863.0757 870.2447 885.7073 928.2054 1000.0161 1021.5105 1038.4711 1049.4540 1105.3928 1133.4000 1165.1603 1214.2369 1238.6082 1258.0495 1302.1331 1339.6452 1350.0565 1409.8481 1441.9999 1483.9083 1495.1627 1506.6518 1511.7637 1528.7388 1562.7024 1626.2114 1635.9904 1640.9199 1665.2284 1805.4525 1932.8969 2419.9417 3203.4577 3210.8021 3248.8293 3254.2990 3269.8502 3288.8893 3292.2591 3302.5000 3424.0764 3663.2867
4.0812 4.2841 3.3610 4.0093 3.0356 1.0801 3.8829 4.8481 2.7876 2.0420 3.1383 4.6393 4.5695 5.3166 4.0729 5.0341 1.2788 1.3109 5.8171 5.4514 4.7034 4.0005 4.4292 1.9584 1.7287 1.9769 1.5583 3.0150 2.4586 2.7511 2.5228 1.8895 1.8661 1.2080 2.9816 3.6345 1.4259 1.7465 1.4952 1.5129 1.7029 1.7739 1.3007 1.0846 1.0498 1.0479 1.1104 7.0215 10.9532 5.6465 1.0392 1.0674 1.0888 1.0632 1.0991 1.1016 1.1027 1.1035 1.1000 1.1723
0.0073 0.0141 0.0327 0.0823 0.1027 0.0464 0.1952 0.3239 0.2366 0.1820 0.4111 0.7943 0.9340 1.5039 1.2890 1.6645 0.4878 0.5432 2.5530 2.4324 2.1739 2.0307 2.6097 1.2040 1.0984 1.2828 1.1218 2.2820 1.9666 2.3898 2.2803 1.7619 1.8642 1.2773 3.2019 4.2564 1.7469 2.2659 1.9694 2.0234 2.2930 2.4425 1.8715 1.6900 1.6554 1.6625 1.8142 13.4851 24.1107 19.4823 6.2834 6.4836 6.7711 6.6344 6.9236 7.0207 7.0421 7.0912 7.5983 9.2692
0.2508 2.0644 2.1392 1.0823 1.8012 0.1398 1.3709 5.3184 12.3296 2.4912 4.1755 6.9046 3.0016 20.4473 13.1767 69.3303 45.8958 36.5623 12.0661 20.6944 20.9679 9.5493 31.6716 4.3438 7.2909 18.8055 7.0354 24.4827 20.7502 0.7198 21.4832 13.7717 99.6201 7.9884 57.5955 33.9204 16.6976 2.5971 2.0355 37.6965 52.8974 68.2373 3.8532 5.1112 4.2282 3.1777 0.2567 325.2136 450.8159 5.9825 35.6585 31.0356 26.2913 22.0600 66.2263 29.6148 46.4345 10.7498 7.3933 52.9265
4.5261 3.4739 2.8673 2.5939 1.5361 0.2062 3.2260 2.6835 5.0644 4.2077 3.4402 2.8290 2.3761 5.6271 10.7129 3.5842 2.0932 3.5737 6.9895 3.8684 14.4706 5.2134 4.5138 5.3542 3.5354 2.8797 1.5048 2.8915 3.3506 0.5768 3.0206 2.5319 3.9316 6.6063 4.9142 2.9800 4.8991 3.3295 7.8383 10.4346 4.7278 12.6926 1.4275 13.5147 17.7115 16.2215 7.6561 37.6019 60.1287 96.4881 82.6706 79.3090 155.9417 123.2513 56.6503 71.2707 56.9987 67.1972 104.0372 29.7576
0.7368 0.7161 0.7470 0.6100 0.6154 0.7044 0.6223 0.4048 0.7210 0.7490 0.7381 0.3581 0.7053 0.5400 0.2877 0.7492 0.7234 0.5943 0.4672 0.2001 0.1095 0.3887 0.2705 0.7480 0.7491 0.3706 0.6785 0.7368 0.6191 0.7382 0.6608 0.3731 0.7377 0.6876 0.4296 0.3646 0.5192 0.4446 0.5839 0.5954 0.7500 0.2314 0.6169 0.7376 0.7133 0.7194 0.7402 0.1422 0.2866 0.2835 0.0826 0.2012 0.3361 0.0880 0.6115 0.3622 0.7280 0.6866 0.3113 0.2334
0.8484 0.8346 0.8552 0.7577 0.7620 0.8266 0.7672 0.5763 0.8379 0.8565 0.8493 0.5273 0.8272 0.7013 0.4468 0.8566 0.8395 0.7455 0.6368 0.3335 0.1973 0.5598 0.4258 0.8558 0.8566 0.5408 0.8085 0.8485 0.7647 0.8494 0.7957 0.5434 0.8490 0.8149 0.6010 0.5344 0.6836 0.6156 0.7373 0.7464 0.8571 0.3759 0.7631 0.8490 0.8326 0.8368 0.8507 0.2490 0.4455 0.4418 0.1526 0.3350 0.5031 0.1618 0.7589 0.5317 0.8426 0.8142 0.4748 0.3785
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
6 6 6 7 7 6 6 6 6 7 6 7 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 14.00307 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
1069.34296 2480.68091 2848.47111
0.99941 0.03431 0.00091 -0.03432 0.99865 0.03896 0.00042 -0.03897 0.99924
1
0.08100 0.03492 0.03041
1.68771 0.72752 0.63358
79.30 107.48 184.84 268.62 344.69 388.56 420.23 484.48 546.05 559.54 678.38 775.57 847.44 996.93 1054.50 1077.84 1157.67 1206.63 1241.77 1252.09 1274.34 1335.48 1438.80 1469.73 1494.13 1509.93 1590.41 1630.71 1676.41 1747.02 1782.08 1810.05 1873.48 1927.45 1942.43 2028.46 2074.72 2135.01 2151.21 2167.74 2175.09 2199.51 2248.38 2339.76 2353.83 2360.92 2395.89 2597.64 2781.01 3481.76 4609.06 4619.63 4674.34 4682.21 4704.59 4731.98 4736.83 4751.56 4926.48 5270.65
0.192183
0.201922
0.202866
0.156320
-526.238752
-526.229013
-526.228069
-526.274615
1.561160D-04
MUNgauss
RevisionA2.1
retrievium
21-Dec-2022
GDB_13 Smiles: CC1CN2N(CC#C)C=NC2=N1
RHF
6-31G(d)
(6D,10F)
C1
162.090546
|X|Y|Z|
21.349078 16.163542 35.111716
22.967968
8
|36.858105|
|12.474312|36.858105|
|7.403742|12.231837|36.858105|
|6.107492|8.322452|13.090371|53.358707|
|4.210487|5.316023|7.593786|18.436778|53.358707|
|3.585597|4.101600|5.639897|10.712939|17.819256|36.858105|
|3.495098|3.701911|4.612550|8.663103|10.501582|12.919166|36.858105|
|3.256752|3.281248|3.821135|6.772156|7.346703|7.160508|16.062843|36.858105|
|3.782902|4.678683|5.533815|11.939754|18.745595|7.809652|6.300621|4.946882|36.858105|
|4.259030|5.374313|5.551517|11.380200|11.498529|5.463524|4.938711|4.238101|15.048079|53.358707|
|6.083590|8.795118|8.490124|18.478330|11.707110|5.435678|4.840879|4.131995|9.118007|18.631087|36.858105|
|7.691636|12.958914|7.977260|11.423826|7.765494|4.125163|3.776728|3.368580|5.772037|10.701811|15.219845|53.358707|
|17.532067|8.786891|6.615416|6.934278|5.085389|3.324293|3.220248|3.008954|3.276158|4.806992|4.732881|7.582862|0.500000|
|17.579769|8.857418|5.438940|6.575654|4.860765|3.059974|3.024845|2.881137|3.379276|5.326730|5.275334|9.592366|0.300701|0.500000|
|17.559144|8.790582|6.834398|8.975382|6.107718|3.932620|4.035768|3.838649|4.026330|6.097337|6.250418|9.384934|0.300337|0.301234|0.500000|
|8.901560|17.586522|8.714580|8.112339|5.955573|3.483000|3.112689|2.784171|3.941322|6.056123|6.377517|12.425020|0.214467|0.212933|0.173603|0.500000|
|5.486567|8.650582|17.525653|12.333930|9.740729|5.278567|4.086491|3.368816|5.304423|6.999164|6.991293|9.053901|0.143319|0.122858|0.137978|0.220865|0.500000|
|7.092372|8.563704|17.609244|12.265896|8.468365|5.440631|4.614508|3.874728|4.541515|5.991377|6.014075|7.827710|0.201256|0.141415|0.189749|0.189862|0.298418|0.500000|
|3.012186|3.443548|4.489128|7.826724|12.615460|17.584476|9.051190|5.974706|7.053553|6.608575|4.508061|4.813087|0.078322|0.073348|0.089781|0.084187|0.124040|0.119325|0.500000|
|3.643195|4.124199|5.995957|9.708977|12.590664|17.621536|9.050652|5.952923|5.741846|6.086867|4.792368|5.268765|0.097198|0.084880|0.109318|0.098739|0.157800|0.175549|0.304090|0.500000|
|2.992501|2.923826|3.260846|5.518221|5.729087|5.124205|8.492367|18.018644|4.037742|4.963007|3.554286|4.093616|0.077266|0.075128|0.098229|0.069811|0.080288|0.092325|0.125897|0.125464|0.500000|
|3.123936|3.705568|4.286712|8.136508|12.198128|6.979619|5.875810|4.754580|17.741940|12.533686|6.072834|5.994957|0.077014|0.079110|0.092124|0.090083|0.117740|0.102946|0.204953|0.142245|0.109466|0.500000|
525.902224
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940.228711
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692.071548
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2.001005
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