Version2.5
2023-01-07T18:40:43Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
30-Dec-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1NC(=N)C2C3CNC3C=C12
RHF
6-31G(d)
(6D,7F)
CC1NC(=N)C2C3CNC3C=C12
C1[X(C9H13N3)]
69
C1
206
CC1NC(=N)C2C3CNC3C=C12
N=C1NC(C2=CC3C(C12)CN3)C
CC1NC(=N)C2C3CNC3C=C12
InChIKey=HBRRFJBNHKOMRR-UHFFFAOYSA-N
InChI=1S/C9H13N3/c1-4-5-2-7-6(3-11-7)8(5)9(10)12-4/h2,4,6-8,11H,3H2,1H3,(H2,10,12)
InChI=1/C9H13N3/c1-4-5-2-7-6(3-11-7)8(5)9(10)12-4/h2,4,6-8,11H,3H2,1H3,(H2,10,12)/f/h10,12H
CC1NC(=N)C2C3CNC3C=C12
C01[X(C9H13N3)]
69
C1
206
CC1NC(=N)C2C3CNC3C=C12
C[C@H]1N[C@@H]([C@@H]2[C@H]1C[C@H]1[C@@H]2CN1)N
C[C@H]1N[C@H](N)[C@H]2[C@H]3CN[C@H]3C[C@@H]12
InChIKey=VCQQWUVFJKRGJY-RMTJWAOWSA-N
InChI=1S/C9H17N3/c1-4-5-2-7-6(3-11-7)8(5)9(10)12-4/h4-9,11-12H,2-3,10H2,1H3/t4-,5+,6+,7+,8-,9+/m1/s1
InChI=1/C9H17N3/c1-4-5-2-7-6(3-11-7)8(5)9(10)12-4/h4-9,11-12H,2-3,10H2,1H3/t4-,5+,6+,7+,8-,9+/m1/s1
5.112418377697D+02
-2.649759217387D+03
727.5975076126
-511.6556109
1-A
1853.5476
44
162
206
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.57401 -15.53151 -15.50910 -11.30366 -11.27911 -11.25379 -11.23849 -11.23121 -11.22974 -11.22484 -11.22255 -11.22241 -1.28456 -1.23724 -1.16368 -1.10567 -1.02618 -0.98482 -0.94502 -0.89536 -0.85615 -0.79322 -0.74191 -0.72655 -0.69510 -0.67748 -0.66477 -0.63586 -0.61106 -0.58528 -0.56556 -0.55459 -0.54388 -0.53532 -0.53438 -0.51081 -0.48453 -0.46269 -0.45815 -0.44060 -0.40442 -0.35708 -0.34797 -0.34415
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.17173 0.21574 0.22747 0.23509 0.25369 0.27141 0.28068 0.28808 0.30083 0.30406 0.31620 0.32111 0.33090 0.33537 0.34484 0.35633 0.36055 0.39217 0.39290 0.40503 0.45495 0.47496 0.51131 0.51955 0.53283 0.55625 0.56582 0.64793 0.68320 0.70190 0.72686 0.74496 0.76068 0.77910 0.79052 0.81131 0.81743 0.83565 0.84601 0.86710 0.88980 0.89897 0.90974 0.91682 0.92830 0.93565 0.94313 0.96663 0.99074 1.00197 1.02264 1.03731 1.06356 1.07054 1.08085 1.10375 1.12022 1.12718 1.12996 1.14424 1.15218 1.15296 1.16308 1.17461 1.17950 1.18706 1.19125 1.20250 1.21135 1.22933 1.23101 1.23902 1.25550 1.27425 1.29213 1.30306 1.35892 1.38257 1.41969 1.44486 1.51853 1.56562 1.59184 1.62000 1.65096 1.68049 1.69635 1.75900 1.80564 1.82944 1.87047 1.91144 1.94415 1.99249 2.00218 2.01577 2.04121 2.05745 2.07219 2.09580 2.11367 2.13223 2.14244 2.19631 2.21105 2.24601 2.25760 2.28404 2.30929 2.32742 2.33510 2.34961 2.38723 2.43384 2.44843 2.45721 2.47012 2.49109 2.50565 2.53752 2.55032 2.56038 2.61355 2.62747 2.66465 2.69661 2.70515 2.73970 2.75398 2.75600 2.83701 2.85813 2.86757 2.90621 2.92167 2.95001 2.97931 2.99543 3.02622 3.04437 3.06712 3.09157 3.10034 3.15222 3.19411 3.26453 3.34101 3.38259 3.46049 3.54659 4.35139 4.38090 4.49405 4.61473 4.62626 4.73044 4.81559 4.82899 4.86658 5.07481 5.13149 5.27062
14.03770
-1.4589 -1.8839 -1.0804
2.6163
|XX|YY|ZZ|XY|XZ|YZ|
-57.3247 -79.9417 -73.4744 0.0163 -4.0279 3.0729
|XX|YY|ZZ|XY|XZ|YZ|
12.9222 -9.6947 -3.2275 0.0163 -4.0279 3.0729
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
0.0825 -31.9753 -1.4189 -7.9185 13.9559 2.3384 -4.2339 7.8871 4.7672 -0.0066
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1148.3619 -929.4325 -275.4325 -37.9049 -13.1764 -23.7780 22.2763 -5.7285 1.7697 -339.6403 -274.4732 -192.2089 25.1466 -19.3735 2.6540
0
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163.11095
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
84.6089 95.3620 127.9123 172.9041 248.7729 265.1218 338.5803 370.7441 397.9438 449.4016 520.6377 564.5839 622.5493 643.8689 666.2647 737.0380 796.1722 821.3548 894.2885 916.4754 935.3501 943.0732 975.5632 980.3215 1020.2886 1024.2658 1074.7136 1089.0526 1120.6528 1133.5653 1160.6484 1191.2150 1205.5147 1217.2477 1243.7680 1258.0244 1264.4630 1349.1057 1371.0457 1384.1113 1409.4149 1431.8103 1442.3142 1461.2435 1467.2109 1510.0993 1511.2492 1539.6216 1548.5619 1563.6103 1594.3839 1638.4314 1641.4648 1665.5863 1899.7061 1917.8204 3158.0501 3180.1541 3207.3857 3230.1415 3243.1044 3265.1596 3278.7378 3295.7412 3296.5769 3386.9828 3701.3814 3765.8669 3864.9527
3.3732 5.0543 3.7133 2.6418 2.7246 1.0923 3.4266 1.5895 1.9568 2.9921 3.4113 3.0517 4.8921 3.1523 3.9184 3.0799 3.5627 2.2515 1.9356 2.1476 2.0752 1.3071 2.3113 1.9086 2.0805 2.3003 3.3931 2.2566 2.0497 2.2460 1.7824 2.0812 2.0663 1.7378 1.6548 1.7611 1.3430 1.5788 1.3862 1.4583 1.4890 1.7629 1.5535 1.4629 1.7546 1.3976 1.6149 1.8893 1.5401 1.2792 1.7977 1.0607 1.0831 1.1080 8.3329 8.3135 1.0835 1.0836 1.0381 1.0878 1.0634 1.1018 1.0915 1.1038 1.1055 1.0964 1.0754 1.0764 1.0783
0.0142 0.0271 0.0358 0.0465 0.0993 0.0452 0.2314 0.1287 0.1826 0.3560 0.5448 0.5731 1.1171 0.7700 1.0248 0.9858 1.3306 0.8949 0.9120 1.0628 1.0697 0.6849 1.2960 1.0807 1.2761 1.4219 2.3090 1.5769 1.5166 1.7004 1.4147 1.7400 1.7693 1.5171 1.5082 1.6422 1.2652 1.6930 1.5352 1.6461 1.7427 2.1294 1.9041 1.8404 2.2254 1.8778 2.1730 2.6386 2.1759 1.8427 2.6924 1.6777 1.7194 1.8111 17.7182 18.0157 6.3667 6.4566 6.2922 6.6869 6.5895 6.9210 6.9135 7.0642 7.0782 7.4105 8.6807 8.9943 9.4901
1.0234 1.9722 5.3284 9.4362 1.6308 0.0739 6.0782 64.1950 67.7027 10.8611 1.1647 5.6347 10.0388 12.6899 5.4100 7.0586 24.0639 33.0854 54.4349 6.5932 0.9237 93.5696 17.6737 7.2079 18.1659 8.0785 16.4428 7.0737 23.7692 6.4315 18.4823 4.2276 17.4806 30.8079 8.5417 4.2342 6.4994 0.9624 0.3106 20.6339 77.9538 50.2979 27.0657 12.6462 6.6127 37.7111 0.6703 80.9884 52.8889 7.1305 51.0387 1.6170 2.0952 1.1785 124.4298 297.9906 62.5431 31.9752 37.5346 75.5961 47.0926 35.8830 17.8945 43.8337 51.5425 13.6006 5.1723 1.0209 22.7093
0.7551 1.4804 0.6496 1.5708 1.0406 0.0349 1.4813 2.4657 2.8310 3.5937 4.8690 5.6292 4.1587 3.6790 9.1667 6.7624 2.2204 1.3659 4.0942 10.2935 2.8549 2.8525 2.8114 5.0530 2.7421 4.3271 9.5593 10.3761 6.0207 1.8255 0.5737 4.8882 3.3647 5.7715 5.3667 3.0038 1.6101 4.4360 2.5776 3.3238 4.6401 11.2750 2.2665 10.0181 3.2097 6.1513 4.3385 1.6097 3.0944 2.2360 1.6699 10.1209 20.1176 8.1398 25.5120 36.5143 118.9832 105.2495 129.1585 128.5343 86.1446 79.7097 132.5099 33.6770 56.3170 97.1792 196.2290 161.9669 101.6815
0.7498 0.7197 0.5485 0.6507 0.6437 0.4807 0.7499 0.7492 0.7337 0.7351 0.1146 0.6841 0.4366 0.7411 0.2344 0.1785 0.0948 0.6680 0.5728 0.1687 0.7329 0.6225 0.7498 0.6410 0.2919 0.2707 0.1698 0.6645 0.7113 0.7492 0.6858 0.1445 0.7346 0.4966 0.7297 0.6067 0.6683 0.7495 0.7116 0.7498 0.6820 0.5740 0.7497 0.6533 0.4761 0.6945 0.6184 0.5905 0.7488 0.6838 0.5585 0.7490 0.6413 0.7442 0.5049 0.1600 0.3430 0.3010 0.0362 0.3946 0.1955 0.7499 0.2313 0.7478 0.5717 0.2960 0.3364 0.3165 0.2763
0.8570 0.8370 0.7084 0.7884 0.7832 0.6493 0.8571 0.8566 0.8464 0.8473 0.2056 0.8124 0.6079 0.8513 0.3798 0.3029 0.1732 0.8010 0.7284 0.2887 0.8459 0.7673 0.8570 0.7812 0.4519 0.4260 0.2902 0.7984 0.8313 0.8566 0.8136 0.2525 0.8470 0.6637 0.8437 0.7552 0.8011 0.8568 0.8315 0.8570 0.8109 0.7294 0.8570 0.7903 0.6451 0.8197 0.7642 0.7425 0.8563 0.8122 0.7167 0.8565 0.7815 0.8533 0.6710 0.2759 0.5108 0.4627 0.0698 0.5659 0.3270 0.8571 0.3758 0.8557 0.7275 0.4568 0.5034 0.4808 0.4329
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
6 6 7 6 7 6 6 6 7 6 6 6 1 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 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
1256.06335 1932.96535 2707.55104
0.99859 0.05199 -0.01039 -0.05203 0.99864 -0.00366 0.01019 0.00420 0.99994
1
0.06896 0.04481 0.03199
1.43682 0.93366 0.66656
121.73 137.20 184.04 248.77 357.93 381.45 487.14 533.42 572.55 646.59 749.08 812.31 895.71 926.38 958.61 1060.43 1145.51 1181.75 1286.68 1318.60 1345.76 1356.87 1403.62 1410.46 1467.97 1473.69 1546.27 1566.90 1612.37 1630.95 1669.91 1713.89 1734.47 1751.35 1789.50 1810.02 1819.28 1941.06 1972.63 1991.43 2027.83 2060.06 2075.17 2102.40 2110.99 2172.70 2174.35 2215.17 2228.04 2249.69 2293.96 2357.34 2361.70 2396.41 2733.25 2759.32 4543.73 4575.53 4614.71 4647.45 4666.10 4697.84 4717.37 4741.84 4743.04 4873.11 5325.46 5418.24 5560.80
0.231902
0.241471
0.242415
0.196739
-511.423709
-511.414140
-511.413196
-511.458872
1.531981D-04
MUNgauss
RevisionA2.1
retrievium
07-Jan-2023
GDB_13 Smiles: CC1NC(=N)C2C3CNC3C=C12
RHF
6-31G(d)
(6D,10F)
C1
163.110948
|X|Y|Z|
25.236655 31.797965 14.336549
22.574869
10
|36.858105|
|12.520360|36.858105|
|7.680348|13.001502|53.358707|
|5.245468|7.901190|18.817305|36.858105|
|4.002144|5.247333|10.880056|15.139291|53.358707|
|5.055004|7.795169|11.211826|12.587234|10.556622|36.858105|
|4.009907|5.166340|7.169991|7.127375|8.058266|12.461359|36.858105|
|3.784780|4.406023|6.366193|5.903415|7.336418|7.153017|12.329110|36.858105|
|3.803255|4.184087|5.453846|4.528867|5.401248|5.745673|8.771314|12.854058|53.358707|
|4.194497|4.996022|6.087411|5.093570|5.698526|7.739663|12.259641|9.062485|17.560027|36.858105|
|6.028958|7.276075|7.484556|5.523839|5.702236|8.056452|7.893222|6.374197|10.521789|12.583395|36.858105|
|7.437517|12.659551|11.489759|8.102716|7.284941|12.649579|8.006107|5.967327|7.943857|8.158556|14.461888|36.858105|
|17.539502|8.817356|9.369315|4.648340|5.074544|4.209801|3.374530|3.220498|4.308150|3.414311|4.511207|5.463114|0.500000|
|17.553722|8.841787|7.594546|4.271505|4.584762|4.443997|3.696218|3.448116|4.960574|4.101250|6.050282|6.629587|0.301943|0.500000|
|17.586529|8.842375|9.505234|5.139975|5.486875|4.880006|4.122402|4.171217|5.745463|4.361573|6.067774|6.830133|0.300321|0.299986|0.500000|
|8.892265|17.470793|12.302648|6.378757|6.247494|6.508015|4.432034|3.676701|4.809623|4.294024|5.876965|8.888442|0.212962|0.214140|0.173732|0.500000|
|6.750448|8.848667|26.039861|9.203179|9.616627|5.867871|4.182827|3.872104|4.572356|3.629710|4.311559|5.918594|0.194712|0.138262|0.170390|0.206960|0.500000|
|3.891596|4.834174|10.315039|10.112111|25.766488|5.750931|4.577054|4.412370|4.652659|3.519408|3.625452|4.536001|0.104918|0.089923|0.109178|0.119159|0.216609|0.500000|
|4.348711|6.541475|9.057637|9.077826|9.079992|17.483734|8.805064|5.361517|6.236887|6.196397|6.305601|8.839485|0.104757|0.110155|0.112056|0.176241|0.143894|0.142723|0.500000|
|3.317553|4.174965|5.877981|5.782355|7.252209|8.685491|17.615250|8.636590|9.045382|8.473042|5.733927|5.805177|0.080100|0.086409|0.093196|0.105280|0.099813|0.115674|0.223058|0.500000|
|3.134935|3.574893|5.268939|4.868821|6.643207|5.493638|8.541288|17.582987|11.953972|6.482859|4.733412|4.516205|0.076468|0.080156|0.094857|0.085917|0.092809|0.113288|0.125332|0.217728|0.500000|
|4.211840|4.790671|7.345583|6.662267|8.286092|6.833763|8.551500|17.611095|12.135775|6.802606|5.941694|6.004560|0.099826|0.102490|0.134466|0.107027|0.124098|0.142107|0.138834|0.174335|0.301595|0.500000|
|3.184343|3.451110|4.534636|3.755113|4.664769|4.627390|6.865377|9.178028|25.906172|9.197923|5.795396|4.563786|0.075552|0.086202|0.096593|0.083794|0.079726|0.083123|0.109134|0.167195|0.228530|0.183636|0.500000|
|3.561549|4.135364|5.002063|4.102713|4.773788|5.896862|8.324451|6.404636|11.955431|17.549368|8.681040|6.114844|0.082673|0.100056|0.100434|0.104469|0.085634|0.083438|0.148569|0.206255|0.147017|0.138882|0.227725|0.500000|
|6.134215|6.237578|6.296135|4.377439|4.727546|5.598308|5.548804|5.050533|8.833152|8.372201|17.721696|8.901825|0.126559|0.189770|0.174390|0.145470|0.106003|0.086608|0.131271|0.122208|0.110265|0.135521|0.144270|0.194370|0.500000|
511.241776
-2649.759058
970.660820
-71.396707
-1239.253169
727.597560
-511.655609
2.000809
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41A35F6AC8000001
413C2DB29745D176
40F2109FFFFFFFFF
C03F000000000000
418C02E560000001