Version2.5
2022-11-16T12:05:26Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
05-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=CN(NC(=N)C=C)C1C
RHF
6-31G(d)
(6D,7F)
CC1N=CN(NC(=N)C=C)C1C
C1[X(C8H14N4)]
72
C1
208
CC1N=CN(NC(=N)C=C)C1C
CC1C(C)N=CN1NC(=N)C=C
CC1N=CN(NC(=N)C=C)C1C
InChIKey=UWVFJTVOOUYSAF-UHFFFAOYSA-N
InChI=1S/C8H14N4/c1-4-8(9)11-12-5-10-6(2)7(12)3/h4-7H,1H2,2-3H3,(H2,9,11)
InChI=1/C8H14N4/c1-4-8(9)11-12-5-10-6(2)7(12)3/h4-7H,1H2,2-3H3,(H2,9,11)/f/h9,11H
CC1N=CN(NC(=N)C=C)C1C
C01[X(C8H14N4)]
72
C1
208
CC1N=CN(NC(=N)C=C)C1C
CC[C@@H](NN1CN[C@@H]([C@@H]1C)C)N
CC[C@H](N)NN1CN[C@H](C)[C@@H]1C
InChIKey=UPXPADBBCCGVMY-GJMOJQLCSA-N
InChI=1S/C8H20N4/c1-4-8(9)11-12-5-10-6(2)7(12)3/h6-8,10-11H,4-5,9H2,1-3H3/t6-,7+,8-/m1/s1
InChI=1/C8H20N4/c1-4-8(9)11-12-5-10-6(2)7(12)3/h6-8,10-11H,4-5,9H2,1-3H3/t6-,7+,8-/m1/s1
5.282342715381D+02
-2.681825704812D+03
723.4588423353
-528.8099053
1-A
2445.9131
45
163
208
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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|
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12.11387
-4.5196 1.6110 -2.3029
5.3222
|XX|YY|ZZ|XY|XZ|YZ|
-61.1899 -76.4251 -71.8552 6.5091 -1.7679 0.8605
|XX|YY|ZZ|XY|XZ|YZ|
8.6335 -6.6017 -2.0318 6.5091 -1.7679 0.8605
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-67.2979 1.7779 -5.4127 -11.4818 11.0040 -2.5104 -11.5710 1.4969 -4.0710 6.3584
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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|
55.9355 63.5930 94.8598 135.0738 141.4136 262.7316 275.4156 292.2781 304.5553 317.1651 335.7901 355.0559 392.6930 488.3607 528.1295 572.8758 589.0974 619.9156 716.5884 773.0191 826.7591 839.6847 869.1848 920.6888 947.4750 975.8615 1010.9643 1071.5802 1090.8755 1118.1333 1130.6471 1132.9320 1164.5941 1177.3833 1193.1862 1209.6305 1261.0413 1277.1738 1348.4722 1388.2948 1424.9395 1435.6591 1459.7863 1481.3495 1510.3706 1521.2153 1559.9446 1568.1221 1572.2194 1591.3599 1630.2878 1635.9851 1649.3537 1652.6027 1695.1596 1870.1132 1882.6550 1898.8137 3182.1033 3208.2098 3218.0200 3238.8278 3271.8810 3275.7081 3293.5377 3315.3206 3340.8602 3357.9499 3424.4703 3426.7101 3781.4535 3836.9960
3.4596 4.1447 2.5375 4.4307 3.8468 2.4129 1.3625 2.0979 1.4099 1.7731 3.1643 2.8301 4.1213 2.5556 1.8344 2.1943 2.3555 3.1978 2.4911 2.9280 2.8144 3.3244 3.3954 2.6405 1.1677 2.5948 3.5486 1.4590 1.5377 1.2790 1.4953 1.1662 1.9948 1.7359 1.7731 1.8226 2.1693 1.9061 3.7898 1.9407 1.3629 1.3613 1.4446 1.5872 1.4432 1.3105 2.3277 1.3090 1.4147 1.2740 1.0481 1.0598 1.0522 1.0474 1.4742 4.4158 7.8687 7.5480 1.0849 1.0412 1.0419 1.0842 1.0986 1.1013 1.1038 1.1021 1.0610 1.0943 1.0990 1.1173 1.0760 1.0783
0.0064 0.0099 0.0135 0.0476 0.0453 0.0981 0.0609 0.1056 0.0771 0.1051 0.2102 0.2102 0.3745 0.3591 0.3015 0.4243 0.4816 0.7240 0.7537 1.0309 1.1334 1.3810 1.5113 1.3187 0.6176 1.4559 2.1369 0.9871 1.0781 0.9421 1.1262 0.8819 1.5941 1.4178 1.4873 1.5713 2.0325 1.8318 4.0602 2.2039 1.6305 1.6531 1.8138 2.0521 1.9398 1.7867 3.3373 1.8964 2.0604 1.9008 1.6412 1.6712 1.6865 1.6854 2.4959 9.0990 16.4323 16.0342 6.4727 6.3143 6.3567 6.7007 6.9295 6.9627 7.0542 7.1371 6.9775 7.2700 7.5934 7.7296 9.0652 9.3530
1.0873 1.3924 1.5460 0.0501 0.6421 0.8741 0.0117 0.3986 1.9258 2.2224 2.4057 7.6372 25.5555 2.5285 21.4079 75.2667 49.0699 22.6588 27.5622 13.6681 2.3658 2.7389 1.3155 12.2973 63.6551 13.7523 24.6004 6.3486 6.8238 46.6038 5.0957 9.4977 29.7680 36.6976 78.8831 21.0763 9.1078 20.6531 109.9589 37.1953 17.6352 9.9230 27.7615 54.1843 13.6697 9.2190 1.7248 12.3205 10.7793 28.7679 6.0864 5.9938 0.9579 9.0962 108.5558 15.7071 160.6933 211.0348 40.6446 27.8570 30.7716 65.3773 38.1999 44.9486 37.2699 26.4391 8.6837 5.2044 15.3427 10.0832 3.0015 28.9669
0.4487 1.9389 5.6514 2.2484 1.8221 2.4793 0.7221 0.3106 0.6008 1.8360 2.0068 1.7201 4.4687 3.5182 5.0203 1.8756 2.3910 4.4839 1.1912 2.2941 13.0752 2.0877 6.8561 6.3608 4.1836 5.1718 5.7341 1.5726 4.3686 1.5691 2.9057 4.9746 4.2249 8.4147 1.3637 1.8133 0.6266 2.0404 2.6383 3.6572 14.6296 12.3219 4.0549 10.8508 6.9124 3.3859 1.9778 2.1217 0.8252 17.0130 15.2795 27.6869 9.6235 5.0651 4.9836 72.8865 9.0757 36.7192 87.1792 63.5098 112.9936 150.8893 21.7407 116.0334 51.2075 28.9528 45.3819 112.3819 75.6890 83.8854 86.1425 91.5590
0.7151 0.7417 0.7500 0.7462 0.5811 0.7101 0.4450 0.6161 0.7349 0.6724 0.4877 0.3642 0.4185 0.6512 0.6567 0.5989 0.2759 0.4526 0.3184 0.7477 0.1163 0.7422 0.5555 0.6595 0.4801 0.5626 0.1060 0.7196 0.4490 0.7296 0.5013 0.6241 0.5806 0.7367 0.7411 0.3143 0.4807 0.4971 0.6699 0.7493 0.3926 0.4654 0.7476 0.3627 0.6115 0.7271 0.7334 0.6739 0.7293 0.3419 0.7500 0.7028 0.7331 0.7279 0.7492 0.2055 0.5822 0.1356 0.4835 0.0369 0.1145 0.1562 0.5067 0.7333 0.6748 0.7122 0.2124 0.2131 0.2911 0.5885 0.3317 0.2176
0.8339 0.8517 0.8571 0.8546 0.7350 0.8304 0.6159 0.7625 0.8472 0.8041 0.6556 0.5340 0.5900 0.7888 0.7928 0.7492 0.4324 0.6231 0.4830 0.8557 0.2084 0.8520 0.7142 0.7948 0.6488 0.7201 0.1916 0.8369 0.6198 0.8437 0.6678 0.7686 0.7347 0.8484 0.8513 0.4782 0.6493 0.6641 0.8023 0.8567 0.5639 0.6352 0.8556 0.5324 0.7589 0.8420 0.8462 0.8052 0.8435 0.5096 0.8571 0.8255 0.8460 0.8425 0.8566 0.3409 0.7360 0.2388 0.6518 0.0712 0.2054 0.2702 0.6726 0.8461 0.8058 0.8319 0.3504 0.3514 0.4510 0.7409 0.4982 0.3575
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 7 6 7 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 14.00307 12.00000 14.00307 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
739.37429 3521.39894 3692.54776
0.99990 0.01386 0.00323 -0.01389 0.99987 0.00775 -0.00312 -0.00779 0.99996
1
0.11714 0.02460 0.02346
2.44090 0.51251 0.48875
80.48 91.50 136.48 194.34 203.46 378.01 396.26 420.52 438.19 456.33 483.13 510.85 565.00 702.64 759.86 824.24 847.58 891.92 1031.01 1112.20 1189.52 1208.12 1250.56 1324.67 1363.21 1404.05 1454.55 1541.76 1569.53 1608.74 1626.75 1630.04 1675.59 1693.99 1716.73 1740.39 1814.36 1837.57 1940.15 1997.45 2050.17 2065.59 2100.31 2131.33 2173.09 2188.69 2244.41 2256.18 2262.07 2289.61 2345.62 2353.82 2373.05 2377.73 2438.96 2690.68 2708.72 2731.97 4578.34 4615.90 4630.01 4659.95 4707.51 4713.01 4738.67 4770.01 4806.75 4831.34 4927.05 4930.27 5440.67 5520.58
0.240304
0.251841
0.252785
0.202588
-528.569602
-528.558065
-528.557121
-528.607317
1.683582D-04
MUNgauss
RevisionA2.1
retrievium
16-Nov-2022
GDB_13 Smiles: CC1N=CN(NC(=N)C=C)C1C
RHF
6-31G(d)
(6D,10F)
C1
166.121847
|X|Y|Z|
18.077199 15.129089 43.476295
22.824371
5
|36.858105|
|12.520612|36.858105|
|7.715209|12.972912|53.358707|
|5.536563|8.711378|20.718584|36.858105|
|5.220273|8.316780|11.583120|13.755190|53.358707|
|3.899066|5.260252|7.403486|7.868335|18.901335|53.358707|
|3.436695|4.252550|6.287456|6.319821|10.703281|18.733590|36.858105|
|3.663023|4.348140|6.731926|6.506520|9.280003|11.245854|15.159377|53.358707|
|2.732421|3.245255|4.664519|4.335843|7.021923|10.880455|12.762087|10.546441|36.858105|
|2.380398|2.748748|4.037971|3.638172|5.422263|7.297880|7.692998|8.520328|14.443391|36.858105|
|7.260077|12.239199|10.762620|8.303427|17.666280|10.470071|5.574033|7.218825|4.071224|3.250668|36.858105|
|6.385268|7.278876|7.699551|5.864890|10.360827|8.689568|5.578531|7.774086|4.132004|3.312509|12.486012|36.858105|
|17.576825|8.913641|9.607202|4.914093|5.945072|4.572222|3.008941|4.371757|2.445762|2.174476|5.392576|4.715782|0.500000|
|17.534387|8.784439|7.588807|4.459960|6.188885|4.846522|3.124401|4.416906|2.557564|2.224234|6.558379|6.115650|0.300978|0.500000|
|17.585542|8.788149|9.450183|5.315812|6.734060|5.251159|3.572113|5.420841|2.811851|2.465985|6.536917|6.862808|0.302133|0.300285|0.500000|
|8.960896|17.509488|12.549184|6.946005|9.369885|6.336508|3.697492|4.953421|2.953312|2.524940|8.849438|5.522534|0.218078|0.213035|0.173958|0.500000|
|4.320116|5.891171|12.588930|17.752813|12.193574|9.668260|6.464482|9.246076|4.543021|3.965231|5.779512|4.637300|0.111586|0.099863|0.118920|0.142015|0.500000|
|3.406571|4.520000|6.333124|6.379841|13.070198|26.028743|9.403970|8.293934|7.670887|5.290752|6.097377|4.974461|0.083662|0.088044|0.091685|0.118420|0.169874|0.500000|
|3.151837|3.572209|5.433562|4.906477|6.847870|8.219348|10.186926|25.890468|7.541566|6.988564|4.200474|4.664331|0.078180|0.078915|0.095946|0.085107|0.145632|0.136391|0.500000|
|2.622899|3.106589|4.292178|3.880458|6.556551|10.006462|8.684758|7.847003|17.688836|9.148726|3.978001|4.021586|0.065015|0.069591|0.073942|0.080053|0.108753|0.215346|0.152786|0.500000|
|2.378469|2.721148|4.115673|3.694125|5.202782|6.586211|6.979006|8.974543|9.082437|17.709838|3.115262|3.172695|0.060927|0.060974|0.069105|0.068928|0.115771|0.128586|0.220391|0.173422|0.500000|
|2.116587|2.409834|3.482380|3.050646|4.541221|5.873614|5.506893|6.332985|9.114510|17.728260|2.815952|2.870153|0.054098|0.055612|0.060548|0.062440|0.091048|0.122743|0.142242|0.218448|0.289117|0.500000|
|5.972212|8.720871|7.984116|6.093081|12.407330|9.065537|4.756059|5.856462|3.767717|3.014996|17.574020|8.908213|0.130203|0.167823|0.143760|0.230048|0.129203|0.163437|0.098879|0.107121|0.078737|0.074266|0.500000|
|6.288945|6.671203|8.059382|6.086765|9.331079|8.004585|5.773494|9.175359|4.141528|3.416219|8.768149|17.611215|0.132631|0.154761|0.213433|0.136796|0.137606|0.125987|0.151949|0.106898|0.093662|0.081040|0.173448|0.500000|
|6.734024|6.507843|6.533238|4.633918|7.561694|6.473712|4.248140|5.930659|3.389995|2.813032|8.841236|17.553639|0.135469|0.202858|0.199854|0.144899|0.104868|0.110590|0.104531|0.093517|0.075087|0.069402|0.215149|0.299851|0.500000|
|4.699405|5.386936|6.195396|5.032614|9.346194|9.458074|6.254077|8.070390|4.793250|3.693791|8.842428|17.569325|0.103553|0.128730|0.137565|0.124118|0.117349|0.150516|0.137684|0.134039|0.095144|0.089005|0.214036|0.301799|0.302183|0.500000|
528.234941
-2681.827222
974.416144
-73.092666
-1252.268803
723.458894
-528.809908
2.001088
4010000000000001
41A1816917FFFFFE
4138E58FC71C71C4
4062800000000000
3FFFFFFFFFFFFFFA
40C2320000000000