Version2.5
2022-11-15T16:53:49Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
06-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1=C(C=NN1)N1CC1C1CN1
RHF
6-31G(d)
(6D,7F)
CC1=C(C=NN1)N1CC1C1CN1
C1[X(C8H12N4)]
66
C1
204
CC1=C(C=NN1)N1CC1C1CN1
Cc1c(cn[nH]1)N1CC1C1CN1
Cc1[nH]ncc1N2CC2C3CN3
InChIKey=GGTXTKLYXHHMDT-UHFFFAOYSA-N
InChI=1S/C8H12N4/c1-5-7(3-10-11-5)12-4-8(12)6-2-9-6/h3,6,8-9H,2,4H2,1H3,(H,10,11)
InChI=1/C8H12N4/c1-5-7(3-10-11-5)12-4-8(12)6-2-9-6/h3,6,8-9H,2,4H2,1H3,(H,10,11)/f/h11H
CC1=C(C=NN1)N1CC1C1CN1
C01[X(C8H12N4)]
66
C1
204
CC1=C(C=NN1)N1CC1C1CN1
C[C@H]1NNC[C@@H]1[N@]1C[C@H]1[C@H]1CN1
C[C@H]1NNC[C@@H]1N2C[C@H]2[C@H]3CN3
InChIKey=AFBXVIXXEXELSO-UPIAJVPPSA-N
InChI=1S/C8H16N4/c1-5-7(3-10-11-5)12-4-8(12)6-2-9-6/h5-11H,2-4H2,1H3/t5-,6-,7+,8+,12-/m1/s1
InChI=1/C8H16N4/c1-5-7(3-10-11-5)12-4-8(12)6-2-9-6/h5-11H,2-4H2,1H3/t5-,6-,7+,8+,12-/m1/s1
5.270528507098D+02
-2.641015233035D+03
704.6384692308
-527.596665
1-A
2102.9345
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|
-15.63213 -15.57898 -15.57154 -15.55926 -11.27073 -11.26728 -11.26263 -11.26051 -11.25472 -11.24437 -11.24110 -11.23764 -1.38460 -1.30210 -1.27183 -1.11104 -1.07396 -0.97608 -0.93560 -0.90433 -0.87502 -0.82964 -0.80672 -0.76377 -0.70884 -0.69954 -0.67540 -0.63270 -0.62425 -0.61322 -0.60207 -0.57601 -0.56633 -0.54872 -0.52432 -0.52075 -0.50632 -0.47624 -0.46521 -0.44814 -0.41333 -0.38431 -0.35183 -0.30081
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.17847 0.21985 0.22768 0.24265 0.24509 0.25991 0.27156 0.28039 0.29464 0.29956 0.30884 0.31879 0.33162 0.34465 0.34611 0.35220 0.39026 0.40985 0.41159 0.43923 0.45064 0.48010 0.48817 0.50328 0.53703 0.56459 0.57487 0.65310 0.69011 0.73066 0.73992 0.74958 0.76229 0.76945 0.81648 0.82707 0.83974 0.84853 0.86357 0.87777 0.88639 0.89372 0.90243 0.90881 0.92005 0.93050 0.94907 0.97020 0.97375 1.02322 1.03362 1.03704 1.05141 1.06377 1.07358 1.08969 1.09916 1.10942 1.13138 1.13937 1.14718 1.15619 1.16408 1.17028 1.18041 1.18575 1.21099 1.22129 1.22658 1.23255 1.23965 1.24337 1.29206 1.32232 1.36308 1.36988 1.39235 1.45795 1.52327 1.53602 1.59112 1.61524 1.61680 1.65094 1.66372 1.68754 1.72011 1.72586 1.77492 1.79371 1.81579 1.83633 1.87864 1.90154 1.96872 2.00709 2.02723 2.06264 2.10595 2.13643 2.14596 2.17415 2.21132 2.22673 2.22916 2.25771 2.28882 2.31526 2.32981 2.35384 2.37400 2.43756 2.45877 2.47844 2.50713 2.52537 2.54934 2.56183 2.59050 2.59760 2.62473 2.62820 2.65517 2.67695 2.71877 2.73553 2.75243 2.78156 2.78877 2.81609 2.85876 2.88006 2.92355 2.96027 2.96974 2.99460 3.01943 3.07065 3.08956 3.13577 3.17164 3.20507 3.24250 3.29883 3.31667 3.44279 3.56316 3.60483 4.24709 4.28607 4.47540 4.57137 4.62800 4.65870 4.68819 4.78792 4.81167 4.87790 4.98759 5.08501
13.04177
-0.3181 -2.1176 2.0424
2.9592
|XX|YY|ZZ|XY|XZ|YZ|
-74.4355 -63.2809 -77.7225 -8.2239 -5.1434 -0.1514
|XX|YY|ZZ|XY|XZ|YZ|
-2.6225 8.5321 -5.9096 -8.2239 -5.1434 -0.1514
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
20.0904 1.9588 5.0877 2.6971 -29.4648 38.2224 -0.9307 -5.7689 -1.9422 4.5586
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1737.1601 -623.8038 -428.1614 -104.5052 -100.5704 -12.6955 4.0655 -6.6545 4.9182 -375.3998 -411.4199 -167.5204 19.5959 -6.9954 -16.9718
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|
22.4230 56.0413 95.1546 101.8901 170.6734 235.0358 261.3319 291.4385 328.4038 359.6923 459.9065 536.7003 543.8099 593.1684 632.2308 742.1468 748.0278 788.3230 856.4210 948.6684 988.7520 993.9428 1007.7529 1029.4398 1047.6072 1058.5540 1089.4080 1100.1812 1169.3941 1184.8541 1198.6279 1243.6948 1253.0334 1259.2685 1264.2277 1284.9221 1288.2531 1330.3368 1353.9469 1383.3061 1397.5792 1414.9696 1452.4363 1470.9815 1527.8644 1572.1636 1605.1977 1618.4823 1630.4134 1634.8405 1665.3541 1682.1559 1699.3535 1811.2768 3204.3626 3257.0699 3291.6720 3296.3000 3299.0723 3304.3064 3352.1030 3378.3869 3383.5805 3435.2674 3760.4309 3920.6350
3.8962 3.5223 1.1835 2.7372 3.2139 3.2749 3.1276 3.5154 3.0260 4.1446 3.2954 1.5134 3.2677 4.0146 4.6321 4.0938 3.0036 3.9844 1.8843 2.2353 1.3884 4.1663 5.5209 3.1680 1.2100 1.4277 1.6728 2.9644 1.4760 1.5061 1.2353 2.3819 2.9340 1.4034 1.5916 1.1900 1.4435 2.4684 1.5931 1.5886 1.7094 1.6096 3.0436 1.3979 2.3265 1.6466 2.6427 1.5449 1.1346 1.0733 1.2326 1.6816 3.3393 5.0979 1.0399 1.1019 1.0763 1.0555 1.0675 1.1001 1.0924 1.1196 1.1174 1.0974 1.0769 1.0823
0.0012 0.0065 0.0063 0.0167 0.0552 0.1066 0.1258 0.1759 0.1923 0.3159 0.4107 0.2568 0.5694 0.8322 1.0909 1.3285 0.9902 1.4589 0.8143 1.1853 0.7997 2.4251 3.3035 1.9780 0.7824 0.9426 1.1697 2.1141 1.1892 1.2458 1.0457 2.1707 2.7141 1.3112 1.4988 1.1576 1.4114 2.5739 1.7207 1.7910 1.9672 1.8987 3.7830 1.7822 3.1999 2.3979 4.0119 2.3843 1.7771 1.6901 2.0142 2.8035 5.6817 9.8539 6.2913 6.8874 6.8708 6.7571 6.8453 7.0768 7.2318 7.5286 7.5371 7.6303 8.9719 9.8021
1.7264 0.5054 0.4659 0.8528 1.3047 3.9410 4.0690 5.2400 0.3065 2.1567 0.3851 67.9767 4.2116 2.8177 6.7496 1.8315 33.6970 4.1899 7.2604 112.9758 17.2154 3.5045 6.5731 48.0883 29.0808 18.0325 5.4534 1.3178 2.0506 24.6401 8.3037 35.1275 2.1188 5.7047 1.1697 1.5520 2.8969 17.6518 28.2700 18.2026 2.8033 18.2916 60.7197 43.8630 35.1805 19.6864 20.3165 5.6796 10.9306 2.4596 12.0888 2.5236 17.2833 22.6131 35.0653 29.4535 13.5144 48.7637 18.8909 10.2263 10.5407 24.5659 31.5964 8.9429 1.4053 106.8550
2.4320 1.3795 0.4389 0.6456 0.7150 1.5820 1.4802 1.2007 1.0901 2.4479 4.3609 1.6740 3.4326 5.3585 4.1163 7.6937 2.0544 4.5962 11.5296 4.5008 3.0747 11.0239 7.0595 11.0452 0.8701 2.5049 4.7805 8.0919 1.4795 5.7371 1.3466 4.0646 6.3217 8.1818 1.9057 1.3085 5.9401 7.4090 13.4550 8.6085 19.1905 6.4628 10.6835 1.5750 9.3606 7.1206 41.2107 28.5441 25.2701 16.7602 0.1284 11.6779 11.2562 14.1216 139.1762 91.2977 40.0545 16.2601 191.2739 46.6212 40.8658 93.3263 50.8994 70.8575 81.4517 87.6361
0.7387 0.6307 0.6142 0.7175 0.7457 0.7385 0.7219 0.4103 0.5687 0.1510 0.6668 0.7319 0.1813 0.7081 0.4629 0.1776 0.2214 0.4049 0.5443 0.4051 0.7498 0.6550 0.7498 0.7062 0.7493 0.5461 0.7039 0.7499 0.3242 0.7391 0.7446 0.4410 0.2472 0.5084 0.5603 0.4444 0.4387 0.7090 0.5627 0.2702 0.2726 0.7494 0.4949 0.2474 0.4926 0.6388 0.3422 0.1526 0.7385 0.7187 0.1657 0.1983 0.6683 0.2179 0.0413 0.6796 0.6859 0.2953 0.0827 0.7333 0.2388 0.5795 0.5444 0.3078 0.2873 0.2880
0.8497 0.7735 0.7610 0.8355 0.8543 0.8496 0.8385 0.5819 0.7250 0.2624 0.8001 0.8452 0.3069 0.8291 0.6329 0.3017 0.3625 0.5764 0.7049 0.5767 0.8570 0.7916 0.8570 0.8278 0.8567 0.7064 0.8262 0.8571 0.4896 0.8500 0.8536 0.6121 0.3964 0.6741 0.7182 0.6154 0.6098 0.8297 0.7201 0.4254 0.4284 0.8567 0.6621 0.3966 0.6601 0.7796 0.5099 0.2648 0.8496 0.8363 0.2842 0.3310 0.8012 0.3578 0.0793 0.8092 0.8137 0.4560 0.1528 0.8461 0.3856 0.7338 0.7050 0.4707 0.4464 0.4472
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 6 7 7 7 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 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
1173.80800 2737.38042 3037.26610
0.99989 -0.01437 0.00343 0.01450 0.99893 -0.04403 -0.00279 0.04407 0.99902
1
0.07379 0.03164 0.02852
1.53751 0.65929 0.59420
32.26 80.63 136.91 146.60 245.56 338.16 376.00 419.32 472.50 517.52 661.70 772.19 782.42 853.44 909.64 1067.78 1076.25 1134.22 1232.20 1364.92 1422.59 1430.06 1449.93 1481.13 1507.27 1523.02 1567.42 1582.92 1682.50 1704.74 1724.56 1789.40 1802.84 1811.81 1818.94 1848.72 1853.51 1914.06 1948.03 1990.27 2010.80 2035.83 2089.73 2116.41 2198.26 2261.99 2309.52 2328.64 2345.80 2352.17 2396.07 2420.25 2444.99 2606.02 4610.36 4686.20 4735.98 4742.64 4746.63 4754.16 4822.93 4860.75 4868.22 4942.58 5410.42 5640.92
0.217263
0.227844
0.228789
0.179125
-527.379402
-527.368821
-527.367876
-527.417540
1.665739D-04
MUNgauss
RevisionA2.1
retrievium
15-Nov-2022
GDB_13 Smiles: CC1=C(C=NN1)N1CC1C1CN1
RHF
6-31G(d)
(6D,10F)
C1
164.106196
|X|Y|Z|
22.145616 17.580210 36.103003
24.133393
11
|36.858105|
|12.744234|36.858105|
|7.314638|13.929338|36.858105|
|5.176317|8.656658|13.461374|36.858105|
|5.211933|8.520847|8.482516|14.627330|53.358707|
|7.610038|14.149941|8.811335|9.132652|19.537067|53.358707|
|6.031805|7.725462|13.498393|7.427172|7.165812|7.344347|53.358707|
|4.165636|5.075516|7.686153|6.170555|5.963733|5.618971|18.025901|36.858105|
|4.890313|5.562692|7.615924|5.438918|5.682484|5.780371|17.878851|12.899876|36.858105|
|4.522022|5.162346|6.377296|5.150957|5.686061|5.744123|10.063217|7.370495|12.720708|36.858105|
|4.432262|4.519054|4.829282|3.973260|4.789936|5.108921|7.147344|4.858141|7.421672|12.931514|36.858105|
|3.517361|3.752628|4.296549|3.735871|4.365249|4.400800|6.686011|5.266014|7.504168|13.140011|13.138811|53.358707|
|17.537409|8.868853|5.945836|4.509969|6.273192|8.731333|6.980755|3.783452|4.649167|4.672165|4.991687|5.077819|0.500000|
|17.552017|8.894621|5.639546|4.466750|6.494022|9.469070|6.413473|3.479938|3.868805|3.603522|3.558470|3.990330|0.301284|0.500000|
|17.604982|8.999306|6.873303|4.681663|5.981436|7.743053|9.193124|4.511758|5.428730|4.610583|4.492665|4.930197|0.301230|0.301342|0.500000|
|4.047022|5.863764|8.483739|17.788553|12.598693|8.352788|8.623874|6.284826|5.025573|4.772390|3.618899|4.906631|0.100981|0.099626|0.105878|0.500000|
|6.774280|9.056387|6.082909|6.306009|12.920528|26.110220|5.805924|3.403957|3.536599|3.577644|3.336106|3.901269|0.168523|0.193845|0.139313|0.132753|0.500000|
|3.629494|4.188248|5.744740|4.856715|4.996741|4.753157|12.126364|17.699081|8.534377|5.434740|4.008950|5.972378|0.091218|0.087023|0.111794|0.140302|0.082287|0.500000|
|3.734612|4.720945|7.083638|6.831681|6.370053|5.611715|11.957005|17.680317|8.719254|6.939004|4.525890|6.919696|0.095907|0.088406|0.106996|0.218945|0.094387|0.292228|0.500000|
|4.566969|4.696341|5.724204|4.253122|4.719059|4.933871|12.244228|8.650676|17.646024|8.778798|6.950751|9.434366|0.122382|0.102256|0.149128|0.109934|0.086708|0.208123|0.171452|0.500000|
|4.321459|5.327710|6.755139|6.103782|6.622715|6.325346|9.129491|6.840530|8.716082|17.715962|8.670686|12.212535|0.122795|0.097593|0.116311|0.159797|0.107829|0.138649|0.207483|0.171115|0.500000|
|4.197216|4.272987|4.333962|3.755004|4.736966|5.081410|5.916226|4.002358|5.450142|8.580321|17.713721|12.106744|0.136695|0.095793|0.112452|0.094711|0.094459|0.093295|0.108027|0.139829|0.209445|0.500000|
|4.681050|4.395028|4.518559|3.599301|4.395017|4.828388|6.947195|4.525859|6.957572|8.679976|17.674168|11.895625|0.148600|0.103961|0.138482|0.090260|0.088745|0.108006|0.111861|0.209552|0.171297|0.292209|0.500000|
|3.298309|3.428188|3.925064|3.370644|3.932477|3.982789|6.442034|5.229902|7.382516|9.301055|9.306511|25.883739|0.095599|0.077187|0.097390|0.091098|0.072485|0.127609|0.133743|0.217640|0.182069|0.181645|0.226385|0.500000|
527.052885
-2641.015360
954.122124
-72.394835
-1232.235187
704.638520
-527.596667
2.001032
407DBFFFFFFFFFFE
41AB7ADC83FFFFFF
4143FC4348BA2E8B
40F3D4D000000001
4008000000000000
41BCEE2561000000