Version2.5
2023-01-07T11:33:19Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
29-Dec-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1=NC(=N)C2C3CN3CCN12
RHF
6-31G(d)
(6D,7F)
CC1=NC(=N)C2C3CN3CCN12
C1[X(C8H12N4)]
66
C1
204
CC1=NC(=N)C2C3CN3CCN12
N=C1N=C(N2C1C1CN1CC2)C
CC1=NC(=N)C2C3CN3CCN12
InChIKey=LKVXWCNCAIUHRX-UHFFFAOYSA-N
InChI=1S/C8H12N4/c1-5-10-8(9)7-6-4-11(6)2-3-12(5)7/h6-7,9H,2-4H2,1H3
InChI=1/C8H12N4/c1-5-10-8(9)7-6-4-11(6)2-3-12(5)7/h6-7,9H,2-4H2,1H3
CC1=NC(=N)C2C3CN3CCN12
C01[X(C8H12N4)]
66
C1
204
CC1=NC(=N)C2C3CN3CCN12
N[C@H]1N[C@@H]([N@@]2[C@H]1[C@H]1C[N@]1CC2)C
C[C@H]1N[C@H](N)[C@@H]2[C@H]3CN3CCN12
InChIKey=INUOURIVXJRALJ-SSPLTPSTSA-N
InChI=1S/C8H16N4/c1-5-10-8(9)7-6-4-11(6)2-3-12(5)7/h5-8,10H,2-4,9H2,1H3/t5-,6+,7-,8-,11+/m0/s1
InChI=1/C8H16N4/c1-5-10-8(9)7-6-4-11(6)2-3-12(5)7/h5-8,10H,2-4,9H2,1H3/t5-,6+,7-,8-,11+/m0/s1
5.271659436325D+02
-2.706260213303D+03
737.3251208077
-527.6693203
1-A
1806.8792
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|
-15.59735 -15.56750 -15.53718 -15.52140 -11.33468 -11.29477 -11.28240 -11.27639 -11.26645 -11.26547 -11.25682 -11.24692 -1.35208 -1.29432 -1.22126 -1.16469 -1.07029 -1.03368 -0.95993 -0.93634 -0.84339 -0.81813 -0.78755 -0.74808 -0.69772 -0.68101 -0.67034 -0.65323 -0.64726 -0.61086 -0.59212 -0.58032 -0.57417 -0.56831 -0.54810 -0.52479 -0.50068 -0.46852 -0.45940 -0.45140 -0.43827 -0.40257 -0.37421 -0.32692
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.13960 0.20493 0.23223 0.24452 0.26065 0.27247 0.27287 0.28200 0.29063 0.29934 0.31027 0.31262 0.32643 0.34995 0.35569 0.36216 0.36536 0.40097 0.40748 0.41907 0.45704 0.46305 0.48984 0.49680 0.53035 0.54968 0.58793 0.66935 0.70461 0.71940 0.73775 0.74941 0.76321 0.77536 0.78694 0.81012 0.81160 0.82959 0.83073 0.86070 0.86873 0.87725 0.89363 0.92430 0.94137 0.95439 0.95967 0.97867 0.99674 1.00281 1.02765 1.05135 1.05806 1.08551 1.08865 1.09121 1.10527 1.12364 1.13625 1.14468 1.15243 1.15605 1.16712 1.17464 1.18353 1.20060 1.21650 1.22290 1.23259 1.25192 1.26034 1.28378 1.31172 1.31362 1.34920 1.38267 1.46984 1.49025 1.50360 1.53413 1.56706 1.59554 1.65378 1.66366 1.68970 1.71892 1.75821 1.79612 1.82979 1.85755 1.88943 1.89611 1.94839 1.95550 2.01945 2.04301 2.06668 2.08666 2.11511 2.12324 2.12679 2.15233 2.18993 2.19709 2.21998 2.25424 2.27344 2.30242 2.30995 2.32222 2.34720 2.40717 2.42210 2.45968 2.46529 2.50206 2.53798 2.56335 2.58314 2.60826 2.62389 2.63687 2.65973 2.69480 2.70236 2.74624 2.75640 2.77580 2.80234 2.81787 2.84490 2.87358 2.91156 2.96711 2.97822 3.01605 3.04775 3.05455 3.06772 3.12531 3.14819 3.20049 3.22518 3.25742 3.28610 3.40349 3.50155 3.60352 4.40517 4.43258 4.51444 4.55973 4.63341 4.64848 4.73770 4.77198 4.87690 4.92402 4.98580 5.11953
12.69455
1.2598 -4.8296 1.6248
5.2490
|XX|YY|ZZ|XY|XZ|YZ|
-73.0330 -72.4176 -73.0180 3.8627 4.1526 -0.1266
|XX|YY|ZZ|XY|XZ|YZ|
-0.2101 0.4052 -0.1951 3.8627 4.1526 -0.1266
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
6.5607 -40.2234 4.6349 -1.3318 -2.5402 10.7743 -3.0884 -0.6952 -6.3189 1.4446
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1279.0250 -1012.4624 -202.2015 14.7577 25.2137 0.4491 -19.4723 11.5044 2.0589 -317.5582 -260.5030 -183.4017 -7.1950 8.0988 -2.0154
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|
71.1266 116.8653 166.8331 193.1448 232.1539 312.5563 334.2573 372.9257 406.5532 441.3065 512.2699 580.2338 630.3221 665.5804 671.6892 728.8788 738.8591 813.8510 857.5769 927.6104 986.6641 995.9507 1016.2718 1058.5232 1067.5449 1121.0901 1137.2387 1151.5843 1171.0329 1189.5539 1208.2600 1236.0999 1265.0108 1275.4218 1305.8967 1355.6715 1375.9160 1395.8400 1427.4232 1453.3706 1459.3848 1489.6746 1524.8769 1531.8343 1544.2946 1566.8606 1599.5020 1622.2258 1627.0096 1639.4250 1658.2357 1678.9474 1796.8231 1945.5585 3217.3600 3220.2462 3234.3073 3237.5250 3262.3432 3279.5399 3291.4302 3300.1324 3341.0937 3357.0388 3375.3989 3733.5048
3.7788 3.7736 1.3871 2.3243 3.4683 3.0435 2.8359 2.2234 3.1100 3.6183 3.6146 3.2032 3.5920 4.2404 2.8688 3.1334 3.3357 3.5286 2.7845 2.7592 3.8562 2.5254 1.3176 2.3824 2.4749 2.3541 1.6876 1.6575 1.6510 2.3021 2.3005 1.3725 1.5368 1.9953 1.5602 1.9808 1.4318 1.4616 1.5675 1.8257 1.4360 2.5421 1.4149 1.6515 1.3047 1.8838 1.8025 1.3037 1.0463 1.0934 1.2375 1.2408 8.0697 10.9847 1.0620 1.0409 1.0732 1.0857 1.1017 1.1010 1.0569 1.0974 1.1012 1.0936 1.1150 1.0749
0.0113 0.0304 0.0227 0.0511 0.1101 0.1752 0.1867 0.1822 0.3029 0.4152 0.5589 0.6354 0.8408 1.1068 0.7626 0.9808 1.0729 1.3770 1.2065 1.3988 2.2118 1.4759 0.8018 1.5728 1.6618 1.7432 1.2859 1.2951 1.3339 1.9193 1.9787 1.2356 1.4490 1.9123 1.5677 2.1448 1.5970 1.6778 1.8818 2.2721 1.8020 3.3237 1.9384 2.2832 1.8332 2.7248 2.7170 2.0214 1.6318 1.7315 2.0048 2.0608 15.3504 24.4979 6.4768 6.3598 6.6146 6.7050 6.9080 6.9769 6.7459 7.0415 7.2428 7.2617 7.4849 8.8277
0.8821 0.7244 0.2582 0.2072 1.7404 4.8831 4.8988 1.1830 0.9707 10.4363 0.7764 1.3369 24.8773 0.6905 3.6631 14.1563 11.6974 14.8840 1.6137 1.4019 9.4591 28.3845 99.3786 9.7430 17.2810 45.7078 48.1576 8.3556 1.3711 9.0232 8.4996 2.2664 3.1350 1.2525 1.1646 19.9515 99.8277 6.1882 10.1380 6.1917 17.5181 242.1660 35.1352 35.7945 17.5015 27.1051 191.2062 41.3405 11.1420 2.3807 17.4422 7.7917 499.6726 239.3563 52.1999 9.9665 15.1019 24.3993 57.9183 14.5919 27.4075 42.4643 6.0954 2.1038 31.7431 3.5012
0.6518 0.8491 0.1848 1.7161 1.5186 2.2370 0.2718 0.8399 2.3559 0.4170 1.1851 2.7827 1.3753 16.9154 1.0783 3.4601 5.9719 10.0209 2.8421 10.9444 6.8633 6.2637 2.4074 3.1582 1.8644 2.9989 2.1599 5.1331 1.4027 5.3068 8.6049 2.0876 3.1568 5.2985 2.4951 4.0012 2.5496 4.3987 7.2293 11.2762 1.2423 0.7165 2.1010 3.5360 6.0297 3.9381 2.9306 27.4118 15.6808 15.8251 4.1333 3.8738 39.8006 69.7798 92.5517 116.0751 42.1837 94.2381 107.7154 68.1758 129.9338 53.6929 70.5969 50.6365 94.1727 183.5400
0.7497 0.4634 0.5413 0.7480 0.7355 0.5056 0.4553 0.7489 0.4299 0.7228 0.4800 0.4592 0.4021 0.1731 0.4292 0.6174 0.5897 0.2676 0.7223 0.6148 0.5302 0.4332 0.7500 0.6279 0.6156 0.4764 0.7356 0.3881 0.7330 0.3549 0.2748 0.7183 0.7308 0.5644 0.3593 0.5610 0.6389 0.6415 0.7457 0.2339 0.7499 0.7474 0.7145 0.2082 0.6087 0.2152 0.7468 0.6761 0.7475 0.7248 0.7401 0.7363 0.2019 0.3123 0.1367 0.0201 0.3822 0.2556 0.4518 0.6874 0.0637 0.6298 0.6487 0.3986 0.4509 0.3376
0.8569 0.6333 0.7024 0.8558 0.8476 0.6716 0.6257 0.8564 0.6013 0.8391 0.6486 0.6294 0.5736 0.2951 0.6006 0.7634 0.7419 0.4222 0.8388 0.7614 0.6929 0.6045 0.8571 0.7714 0.7621 0.6454 0.8476 0.5592 0.8459 0.5239 0.4311 0.8361 0.8445 0.7216 0.5287 0.7187 0.7797 0.7816 0.8543 0.3791 0.8571 0.8555 0.8335 0.3447 0.7568 0.3542 0.8551 0.8068 0.8555 0.8404 0.8506 0.8481 0.3360 0.4759 0.2406 0.0394 0.5530 0.4071 0.6224 0.8148 0.1197 0.7728 0.7869 0.5700 0.6216 0.5048
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 7 6 7 6 6 6 7 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 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
1279.26995 1762.65837 2729.99249
0.99831 0.05678 0.01259 -0.05682 0.99838 0.00280 -0.01241 -0.00351 0.99992
1
0.06771 0.04914 0.03173
1.41076 1.02387 0.66108
102.34 168.14 240.04 277.89 334.02 449.70 480.92 536.56 584.94 634.94 737.04 834.83 906.89 957.62 966.41 1048.69 1063.05 1170.95 1233.86 1334.62 1419.59 1432.95 1462.19 1522.98 1535.96 1613.00 1636.23 1656.87 1684.86 1711.50 1738.42 1778.47 1820.07 1835.05 1878.89 1950.51 1979.64 2008.30 2053.74 2091.08 2099.73 2143.31 2193.96 2203.97 2221.90 2254.36 2301.33 2334.02 2340.90 2358.77 2385.83 2415.63 2585.23 2799.22 4629.06 4633.22 4653.45 4658.08 4693.78 4718.53 4735.63 4748.15 4807.09 4830.03 4856.45 5371.68
0.219851
0.229159
0.230103
0.185020
-527.449469
-527.440161
-527.439217
-527.484300
1.512091D-04
MUNgauss
RevisionA2.1
retrievium
07-Jan-2023
GDB_13 Smiles: CC1=NC(=N)C2C3CN3CCN12
RHF
6-31G(d)
(6D,10F)
C1
164.106196
|X|Y|Z|
26.478054 30.849908 12.410933
21.642867
10
|36.858105|
|12.730018|36.858105|
|7.829140|14.899735|53.358707|
|5.296478|8.860486|18.549677|36.858105|
|4.002716|5.660962|10.881223|15.233955|53.358707|
|5.136663|8.381127|10.899048|12.499523|10.624644|36.858105|
|4.058779|5.634755|7.420515|7.468477|8.408431|12.462753|36.858105|
|3.408352|4.297262|5.396656|4.852928|5.817018|7.302169|12.895529|36.858105|
|3.994870|5.039215|6.122424|5.201162|5.935971|7.355786|13.163730|13.226300|53.358707|
|4.877425|5.757517|6.248613|4.733028|5.167530|6.452205|7.601548|7.619448|17.863720|36.858105|
|6.240670|7.611067|7.247216|5.247340|5.417141|7.627090|6.653381|6.302869|10.312891|12.451507|36.858105|
|7.634337|13.960047|11.547031|8.311058|7.406659|13.067766|7.630022|5.837975|9.078380|7.799426|13.164528|53.358707|
|17.649654|9.036718|10.239803|4.896803|5.286333|4.358985|3.518384|2.950338|4.616980|3.912607|4.649467|7.722919|0.500000|
|17.553506|8.914341|8.374457|4.586737|4.881287|4.624044|3.973981|3.411529|5.688635|5.389306|6.313470|9.001638|0.300697|0.500000|
|17.570140|8.914353|8.146266|4.514868|4.791136|4.648150|3.674040|3.234105|4.954642|4.493862|6.161323|9.421327|0.299252|0.301286|0.500000|
|3.894060|5.196551|10.510304|10.264671|25.787424|5.789535|4.779578|3.524811|5.010616|3.328802|3.483136|6.286222|0.109899|0.096528|0.094231|0.500000|
|4.344479|6.337770|8.410182|8.902935|9.348663|17.568252|8.843455|6.743652|7.887365|5.167870|6.327029|12.366425|0.105062|0.107401|0.115849|0.144237|0.500000|
|3.595813|4.834366|6.958131|7.244449|9.455012|8.714995|17.716017|8.641182|12.156941|5.672519|4.927681|7.781154|0.090095|0.098023|0.089345|0.147299|0.190649|0.500000|
|2.877786|3.500528|4.544474|4.041081|5.149012|5.396722|8.559820|17.703915|12.135685|5.682641|4.687084|6.003103|0.070913|0.080531|0.076066|0.088396|0.144390|0.208483|0.500000|
|3.413752|4.223028|5.133574|4.468729|5.273727|6.859965|8.670108|17.662699|11.906555|7.054423|6.866816|8.125250|0.081208|0.093586|0.093146|0.090024|0.196060|0.171239|0.292691|0.500000|
|5.347660|5.958416|6.501102|4.624736|5.070152|5.595075|6.279692|5.652106|12.648483|17.549611|8.895946|9.345580|0.119700|0.178226|0.129401|0.093347|0.122618|0.144140|0.127587|0.141857|0.500000|
|4.038916|4.433349|4.974905|3.748841|4.284441|4.873217|5.722318|6.656171|12.553483|17.559421|8.813699|7.680219|0.092505|0.124943|0.107784|0.077959|0.117493|0.126802|0.149934|0.182224|0.302506|0.500000|
|7.194121|7.112719|6.615766|4.419656|4.687012|5.598526|4.899407|4.684214|7.574882|8.829049|17.616267|12.469781|0.142031|0.214555|0.212964|0.086798|0.135112|0.109236|0.104088|0.140085|0.219665|0.207525|0.500000|
|4.878652|5.766001|6.017780|4.583147|4.956857|6.786782|6.046852|6.557584|8.945036|8.758979|17.567274|12.564150|0.107046|0.132599|0.142165|0.088079|0.179942|0.125335|0.135622|0.231764|0.173722|0.215283|0.304640|0.500000|
527.165130
-2706.257692
986.560082
-72.462015
-1264.994496
737.325174
-527.669322
2.000956
406BFFFFFFFFFFF7
41A8FF636DFFFFFE
41422E19C45D1744
40E4E0A000000000
C01C000000000002
4190CF5DF0000000