Version2.5
2022-12-21T07:17:23Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
28-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=CCCC2=NC=N1
RHF
6-31G(d)
(6D,7F)
CC1CN2N=CCCC2=NC=N1
C1[X(C8H12N4)]
66
C1
204
CC1CN2N=CCCC2=NC=N1
CC1N=CN=C2N(C1)N=CCC2
CC1CN2N=CCCC2=NC=N1
InChIKey=IMALCUSRUHBLKT-UHFFFAOYSA-N
InChI=1S/C8H12N4/c1-7-5-12-8(10-6-9-7)3-2-4-11-12/h4,6-7H,2-3,5H2,1H3
InChI=1/C8H12N4/c1-7-5-12-8(10-6-9-7)3-2-4-11-12/h4,6-7H,2-3,5H2,1H3
CC1CN2N=CCCC2=NC=N1
C01[X(C8H12N4)]
66
C1
204
CC1CN2N=CCCC2=NC=N1
C[C@@H]1NCN[C@H]2[N@@](C1)NCCC2
C[C@H]1CN2NCCC[C@H]2NCN1
InChIKey=SAELQTQZVOIAIC-YUMQZZPRSA-N
InChI=1S/C8H18N4/c1-7-5-12-8(10-6-9-7)3-2-4-11-12/h7-11H,2-6H2,1H3/t7-,8-/m0/s1
InChI=1/C8H18N4/c1-7-5-12-8(10-6-9-7)3-2-4-11-12/h7-11H,2-6H2,1H3/t7-,8-/m0/s1
5.270773352582D+02
-2.668775632055D+03
718.5366095246
-527.6661026
1-A
2043.4052
44
160
204
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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11.94761
-4.0786 -1.6666 -0.4346
4.4274
|XX|YY|ZZ|XY|XZ|YZ|
-67.2430 -76.3994 -70.8588 -3.5366 2.0848 1.6149
|XX|YY|ZZ|XY|XZ|YZ|
4.2574 -4.8990 0.6416 -3.5366 2.0848 1.6149
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-64.3580 -2.8892 -0.2057 0.1038 -14.2377 -3.1715 -0.1549 0.8741 -0.8427 -1.0540
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1854.8948 -735.6221 -154.8324 -6.8899 3.9476 23.3161 6.8325 3.8984 0.7585 -417.9259 -336.4014 -152.5265 3.9192 9.1408 -4.4847
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
50.9049 83.6696 155.5718 211.5818 247.0277 268.7302 308.7629 350.1406 402.3977 434.1399 471.0500 489.1412 574.2147 617.0724 647.1804 717.4307 776.6399 815.2178 872.3066 928.0223 966.8284 975.9403 990.6016 1019.5049 1039.4569 1101.9548 1108.0204 1153.3541 1170.7961 1201.2415 1236.3086 1247.9552 1270.2592 1289.1370 1321.5267 1364.8533 1417.2984 1442.5010 1485.9713 1490.4416 1501.7364 1510.7201 1526.4137 1565.8147 1569.4610 1577.1340 1616.8531 1630.8473 1634.7511 1642.1946 1655.7438 1814.7343 1891.7536 1933.0221 3187.1563 3196.9782 3205.1077 3213.1950 3230.9286 3265.1957 3267.4093 3293.7828 3325.9424 3329.4245 3343.4762 3370.0132
3.4511 3.5977 3.0739 2.9683 1.4044 2.1179 2.1907 4.6754 2.8940 3.8099 3.4510 3.2398 3.9259 4.7095 2.9309 4.2164 4.5467 2.0211 4.6238 2.9356 1.3600 2.2273 2.3659 1.9192 2.0903 1.8051 1.6411 2.6950 2.3293 2.5268 2.1901 2.3244 2.3177 1.4894 1.7442 1.4186 1.4125 1.4416 1.5408 1.4957 1.6824 1.5290 1.7660 1.3021 2.0060 1.2161 1.0832 1.1074 1.0539 1.0514 1.1063 8.6284 10.0574 9.5693 1.0844 1.0725 1.0391 1.0708 1.0712 1.1030 1.0951 1.1014 1.0944 1.0972 1.0904 1.0930
0.0053 0.0148 0.0438 0.0783 0.0505 0.0901 0.1230 0.3377 0.2761 0.4231 0.4512 0.4567 0.7627 1.0566 0.7233 1.2786 1.6158 0.7914 2.0729 1.4896 0.7490 1.2499 1.3679 1.1753 1.3307 1.2915 1.1871 2.1122 1.8812 2.1483 1.9723 2.1328 2.2034 1.4583 1.7947 1.5569 1.6717 1.7673 2.0045 1.9577 2.2355 2.0560 2.4243 1.8810 2.9112 1.7822 1.6685 1.7353 1.6595 1.6706 1.7870 16.7420 21.2063 21.0672 6.4902 6.4581 6.2891 6.5140 6.5885 6.9284 6.8885 7.0400 7.1327 7.1657 7.1815 7.3140
2.1454 0.4172 1.1675 2.4025 0.7583 1.9151 3.2823 3.4193 2.2261 6.8871 4.5644 5.1443 7.1016 5.6421 14.0103 26.5801 13.9980 9.5462 27.2767 9.7812 0.7013 9.0998 14.0849 5.6667 3.5724 3.3579 1.6490 136.4461 40.8831 75.5221 11.8027 8.1367 65.6306 1.4522 2.1902 42.6269 5.2043 34.0045 81.9117 15.7863 36.4311 21.7843 65.9026 9.0300 41.3742 21.3217 4.8115 4.9926 1.6418 4.3437 3.7410 810.0988 214.7328 13.2805 20.3091 16.1550 31.8118 20.3135 43.9876 50.6522 27.9937 30.1528 7.1888 14.9551 72.6331 19.8427
0.3533 1.4954 0.7093 1.5613 0.2281 0.4896 1.0668 1.1141 2.9290 8.2531 4.9731 2.0541 4.0449 3.7195 0.8456 1.3768 9.8758 2.4429 4.0340 1.3109 2.1788 3.5723 7.0781 4.7206 3.2462 5.1323 3.1272 3.8540 2.2526 4.8269 5.5089 4.0258 1.2749 1.4114 6.4448 11.9260 2.2476 6.2823 3.3171 10.4492 1.7451 22.9313 5.4001 0.8763 7.3466 3.2952 19.3099 10.0099 12.6602 14.0791 18.1444 71.4579 53.4685 97.5923 59.7694 138.6870 99.6869 56.3299 64.7910 54.2920 142.5218 84.7554 68.0979 53.6342 165.1923 158.1254
0.5425 0.6835 0.6539 0.6999 0.5380 0.4980 0.6093 0.7457 0.7015 0.2363 0.7259 0.7034 0.4826 0.3984 0.7291 0.2069 0.1536 0.7067 0.1130 0.5233 0.7207 0.6266 0.1244 0.5896 0.7080 0.7446 0.7484 0.2704 0.5262 0.6299 0.2055 0.7401 0.6855 0.2202 0.3094 0.7203 0.6839 0.7291 0.6189 0.6097 0.4312 0.3509 0.7409 0.5188 0.5751 0.6709 0.7363 0.5950 0.7422 0.7444 0.7357 0.2248 0.3175 0.2750 0.3992 0.1740 0.0106 0.3627 0.1386 0.7402 0.4141 0.6101 0.4135 0.4736 0.3089 0.2811
0.7034 0.8120 0.7907 0.8234 0.6996 0.6649 0.7572 0.8543 0.8246 0.3822 0.8412 0.8259 0.6510 0.5697 0.8433 0.3429 0.2663 0.8282 0.2030 0.6871 0.8377 0.7704 0.2213 0.7418 0.8290 0.8536 0.8561 0.4257 0.6896 0.7729 0.3410 0.8506 0.8134 0.3609 0.4726 0.8374 0.8123 0.8433 0.7646 0.7575 0.6026 0.5196 0.8512 0.6831 0.7302 0.8030 0.8481 0.7461 0.8521 0.8535 0.8477 0.3671 0.4820 0.4314 0.5706 0.2964 0.0210 0.5323 0.2434 0.8507 0.5857 0.7578 0.5851 0.6428 0.4720 0.4388
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
6 6 6 7 7 6 6 6 6 7 6 7 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 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 1.00783 1.00783
954.83451 2433.92619 3191.67042
0.99936 -0.03568 0.00319 0.03565 0.99934 0.00661 -0.00343 -0.00649 0.99997
1
0.09071 0.03559 0.02714
1.89011 0.74149 0.56545
73.24 120.38 223.83 304.42 355.42 386.64 444.24 503.77 578.96 624.63 677.74 703.77 826.17 887.83 931.15 1032.22 1117.41 1172.92 1255.05 1335.22 1391.05 1404.16 1425.25 1466.84 1495.55 1585.47 1594.19 1659.42 1684.51 1728.32 1778.77 1795.53 1827.62 1854.78 1901.38 1963.72 2039.18 2075.44 2137.98 2144.41 2160.66 2173.59 2196.17 2252.86 2258.10 2269.14 2326.29 2346.43 2352.04 2362.75 2382.25 2611.00 2721.81 2781.19 4585.61 4599.74 4611.44 4623.07 4648.59 4697.89 4701.07 4739.02 4785.29 4790.30 4810.52 4848.70
0.218738
0.228395
0.229339
0.183131
-527.447365
-527.437708
-527.436764
-527.482972
1.549824D-04
MUNgauss
RevisionA2.1
retrievium
21-Dec-2022
GDB_13 Smiles: CC1CN2N=CCCC2=NC=N1
RHF
6-31G(d)
(6D,10F)
C1
164.106196
|X|Y|Z|
23.249700 37.158782 11.047496
21.211965
11
|36.858105|
|12.477484|36.858105|
|7.584668|12.417958|36.858105|
|5.025303|7.656066|13.096239|53.358707|
|4.087105|5.308652|8.055534|18.777901|53.358707|
|3.304661|4.150414|5.399266|11.375052|20.667240|36.858105|
|3.000059|3.830581|4.523288|9.342526|10.657065|12.710561|36.858105|
|3.201495|4.267142|5.010392|10.695870|9.333145|7.790182|12.517048|36.858105|
|4.238730|6.349953|7.708212|19.089768|10.731464|6.856508|7.583328|12.598479|36.858105|
|4.298722|6.444278|6.454410|10.937429|7.158715|4.707906|5.279639|8.038158|14.954261|53.358707|
|5.295816|8.103012|6.618083|8.664452|5.932498|3.763430|3.924289|5.114387|7.924094|18.657638|36.858105|
|7.908887|13.176222|7.703087|8.261943|5.807984|3.557634|3.509631|4.194551|6.207305|10.681450|15.173820|53.358707|
|17.539834|8.765552|6.846322|6.475371|5.659602|3.357914|2.960293|3.030699|3.863895|5.078124|4.258627|7.706565|0.500000|
|17.591554|8.860930|5.517742|5.630694|4.664945|2.892693|2.713820|2.899142|3.726165|5.350031|4.952137|9.934045|0.300258|0.500000|
|17.545555|8.812272|6.929343|6.224249|5.149851|3.061796|2.767704|2.994613|3.901067|5.435391|4.959471|9.625977|0.300027|0.302192|0.500000|
|8.903753|17.503976|8.923524|10.007784|7.297069|4.372536|4.134120|4.420718|6.342831|8.449502|6.947687|12.451776|0.214467|0.212362|0.173715|0.500000|
|7.241106|8.805128|17.666944|12.776016|11.206266|5.389600|4.209835|4.286274|5.775703|6.545682|4.848038|7.662634|0.214280|0.144447|0.183607|0.205758|0.500000|
|6.631502|8.854246|17.556633|12.364705|8.733443|4.607101|3.962408|4.565159|6.637231|8.209745|6.487724|9.919988|0.159813|0.138643|0.196610|0.175157|0.302122|0.500000|
|2.931856|3.490373|4.401747|8.009997|13.139204|17.705007|8.482569|5.589021|4.949872|5.065041|3.117301|4.092655|0.084496|0.071920|0.076272|0.101539|0.128657|0.107803|0.500000|
|3.019066|3.838805|4.247180|8.214795|8.808577|8.989684|17.497430|8.803540|6.615630|6.788359|3.828507|4.742907|0.083334|0.077133|0.075706|0.120957|0.110981|0.100791|0.191279|0.500000|
|2.568598|3.152784|3.655356|6.877982|7.946562|8.915116|17.579690|8.799347|5.523849|5.789535|3.289076|4.020336|0.070712|0.065323|0.066832|0.092983|0.096472|0.092398|0.213866|0.303020|0.500000|
|2.941711|3.847122|4.172921|7.894544|6.833475|5.598833|8.736837|17.655034|9.030339|10.582731|4.985684|5.406006|0.076667|0.076053|0.076292|0.112396|0.099803|0.107221|0.122316|0.214211|0.203155|0.500000|
|2.946745|3.787891|4.592139|9.075457|8.439109|6.855167|8.876691|17.517209|9.051789|9.054565|4.579717|5.155176|0.077504|0.073844|0.078784|0.104408|0.110690|0.123921|0.146948|0.173559|0.217607|0.302585|0.500000|
|4.350259|5.746115|4.896360|6.486285|4.834688|3.179390|3.375648|4.361780|5.876216|12.730008|17.670526|13.074258|0.099021|0.118382|0.117584|0.142209|0.106941|0.140065|0.075033|0.091549|0.081382|0.123959|0.112691|0.500000|
527.077304
-2668.775649
967.894112
-72.398534
-1246.202768
718.536661
-527.666107
2.001117
4037FFFFFFFFFFFE
41A856DFF7FFFFFF
4141B38B9D1745D1
40D6837FFFFFFFFF
4000000000000000
41BD52D8F8000002