Version2.5
2022-04-08T08:49:17Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
20-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: C1C2CN1C1C3C=CC1C1C3N21
RHF
6-31G(d)
(6D,7F)
C1C2CN1C1C3C=CC1C1C3N21
C1[X(C10H12N2)]
66
C1
204
C1C2CN1C1C3C=CC1C1C3N21
C1N2CC1N1C3C4C2C(C13)C=C4
C1C2CN1C3C4C=CC3C5C4N25
InChIKey=SWSLNTHFGPRHFE-UHFFFAOYSA-N
InChI=1S/C10H12N2/c1-2-7-8-6(1)9-10(7)12(9)5-3-11(8)4-5/h1-2,5-10H,3-4H2
InChI=1/C10H12N2/c1-2-7-8-6(1)9-10(7)12(9)5-3-11(8)4-5/h1-2,5-10H,3-4H2
C1C2CN1C1C3C=CC1C1C3N21
C01[X(C10H12N2)]
66
C1
204
C1C2CN1C1C3C=CC1C1C3N21
C1[N@@]2C[C@H]1[N@@]1[C@@H]3[C@@H]4[C@H]2[C@H]([C@H]13)CC4
C1C[C@H]2C3[C@@H]1[C@H]4[C@@H]2N4C5CN3C5
InChIKey=PJPRVFLGQAMEQZ-WZFBNMILSA-N
InChI=1S/C10H14N2/c1-2-7-8-6(1)9-10(7)12(9)5-3-11(8)4-5/h5-10H,1-4H2/t6-,7+,8-,9+,10-,12+
InChI=1/C10H14N2/c1-2-7-8-6(1)9-10(7)12(9)5-3-11(8)4-5/h5-10H,1-4H2/t6-,7+,8-,9+,10-,12+
4.941447028251D+02
-2.660823502395D+03
753.7156534441
-494.3970391
1-A
1421.2170
43
161
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|
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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|
0.16707 0.24093 0.26162 0.27370 0.27650 0.28073 0.29404 0.29448 0.31700 0.31719 0.32980 0.33621 0.33697 0.34064 0.35560 0.36309 0.36945 0.37540 0.40214 0.42954 0.46140 0.46500 0.47317 0.50575 0.50866 0.51980 0.53538 0.57278 0.58376 0.70475 0.74019 0.75979 0.76897 0.76997 0.80053 0.81021 0.81430 0.82654 0.84121 0.86856 0.87984 0.88108 0.90135 0.90843 0.93153 0.93600 0.94948 0.95674 0.98428 0.98976 0.99100 1.01735 1.07124 1.07533 1.09555 1.09670 1.10237 1.11948 1.12958 1.13441 1.13578 1.15160 1.16166 1.18436 1.18974 1.20076 1.22449 1.24593 1.24819 1.26662 1.27496 1.31287 1.32216 1.32718 1.33430 1.44371 1.45662 1.49226 1.52397 1.54337 1.55448 1.65261 1.66047 1.70511 1.72246 1.75048 1.77059 1.81342 1.86051 1.90127 1.90288 1.98028 2.00356 2.01782 2.02896 2.04137 2.05864 2.08803 2.09499 2.11455 2.20908 2.21627 2.22873 2.27031 2.27457 2.27633 2.31278 2.32401 2.34828 2.39838 2.40338 2.41855 2.42033 2.49510 2.52473 2.53586 2.56213 2.56421 2.57603 2.59814 2.63449 2.65760 2.69260 2.74790 2.75965 2.77383 2.77816 2.79574 2.79695 2.84282 2.86733 2.86879 2.92412 2.93440 2.93585 2.95709 2.95851 3.01733 3.06400 3.14366 3.16004 3.17838 3.23065 3.25798 3.27784 3.28111 3.33178 3.37025 3.37210 4.50630 4.65858 4.70030 4.72272 4.82638 4.86682 4.87295 5.07097 5.07955 5.19022 5.21878 5.28289
13.51470
-0.8204 0.1815 0.0001
0.8402
|XX|YY|ZZ|XY|XZ|YZ|
-66.5267 -79.2204 -65.8132 0.1639 -0.0002 0.0002
|XX|YY|ZZ|XY|XZ|YZ|
3.9934 -8.7003 4.7069 0.1639 -0.0002 0.0002
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
7.6176 3.5882 0.0001 -7.4930 0.8548 -0.0004 -2.4363 -0.4385 -0.0001 -0.0008
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1044.3689 -468.5893 -368.7257 2.0650 -0.0046 -2.4598 0.0006 -0.0022 -0.0006 -274.5660 -231.5957 -133.0843 0.0041 0.0018 -2.8076
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|
243.5631 312.9878 344.4625 412.0780 449.8312 473.1261 545.5689 623.6563 625.3292 648.2791 752.7771 755.7973 811.9015 858.5148 909.3197 919.5275 924.4025 951.8339 965.9049 989.3516 1000.8130 1017.8087 1057.0765 1060.1275 1067.5384 1074.8637 1093.3928 1102.2412 1104.1574 1162.5722 1182.9483 1210.4662 1224.8634 1232.5751 1253.9784 1254.0018 1317.3326 1378.2420 1389.1562 1400.9068 1402.7265 1409.3658 1417.8606 1427.5729 1449.9781 1461.0031 1468.3945 1482.7205 1498.1192 1528.7725 1563.3015 1660.5219 1689.6757 1806.0534 3241.9846 3243.2729 3263.4973 3278.6658 3288.7241 3293.7322 3326.1491 3329.3258 3329.5261 3340.0532 3383.7663 3410.2543
3.2586 3.2692 3.7238 4.1585 3.2407 3.0453 2.9183 2.8904 3.5712 4.9644 2.1932 4.3574 1.6826 3.6879 3.9659 3.2075 1.9376 2.8517 3.0372 2.5542 3.0796 2.3146 2.1935 2.6549 3.0050 2.0509 2.5310 1.9360 1.4518 1.6543 1.9871 2.5380 1.3561 1.1343 1.8199 1.3328 2.1910 1.6032 1.4297 1.4619 1.5628 1.3035 1.3724 1.5498 1.6195 1.7183 1.6114 1.5361 1.6313 1.3344 2.7280 1.0911 1.1209 5.5460 1.0777 1.0678 1.0816 1.0881 1.0893 1.0918 1.0898 1.0983 1.0965 1.0964 1.0874 1.1081
0.1139 0.1887 0.2603 0.4160 0.3864 0.4016 0.5118 0.6624 0.8228 1.2293 0.7322 1.4665 0.6535 1.6015 1.9321 1.5979 0.9755 1.5222 1.6695 1.4730 1.8174 1.4128 1.4441 1.7580 2.0177 1.3960 1.7828 1.3859 1.0428 1.3174 1.6383 2.1910 1.1987 1.0153 1.6860 1.2348 2.2402 1.7943 1.6255 1.6904 1.8118 1.5255 1.6255 1.8609 2.0060 2.1610 2.0471 1.9897 2.1571 1.8375 3.9280 1.7726 1.8855 10.6583 6.6736 6.6179 6.7874 6.8916 6.9416 6.9786 7.1038 7.1726 7.1617 7.2066 7.3354 7.5925
1.9607 0.3896 0.4066 2.1524 3.3513 0.0016 0.5033 14.8956 0.1776 10.6525 1.4009 0.1136 60.9139 0.1167 12.6218 8.0464 0.2655 2.1325 6.4329 2.3797 7.7529 0.0977 8.5044 5.5385 2.7727 6.3707 6.2201 0.1147 3.5282 0.2504 39.0906 22.6528 16.3981 1.5667 0.8958 6.3876 2.7567 10.3413 0.0065 1.6021 4.9278 0.3434 0.0576 35.4190 1.1509 1.8415 0.1566 5.1823 39.9747 2.8051 77.2376 2.4435 0.8636 1.2690 34.9435 35.1988 179.5659 25.6109 33.7930 39.2101 8.4257 24.5830 68.9361 47.3121 10.0973 26.3280
0.0281 0.8536 0.2249 2.6397 3.7957 2.9194 3.7000 2.0927 2.3455 11.4997 8.1084 1.5062 0.8997 1.2956 1.1442 3.0794 3.8063 0.8274 7.5745 7.9249 1.0978 2.0389 6.4114 8.7884 6.6921 0.8279 0.5524 2.5564 7.1406 5.1837 14.5276 11.5052 8.6137 0.2784 12.6512 1.2799 3.8962 14.5214 13.1089 1.9938 1.7667 1.6355 0.7499 0.6109 2.1288 1.0742 1.0403 2.5089 3.4323 1.2230 0.7611 8.8082 8.4303 16.0879 126.0230 30.0020 263.4309 95.2150 45.7616 97.0223 55.1957 72.9097 39.6999 196.5724 98.0147 188.4059
0.7500 0.7500 0.7276 0.3487 0.3325 0.7500 0.7500 0.3288 0.7500 0.1244 0.5526 0.7500 0.7424 0.7500 0.1014 0.6551 0.7500 0.7500 0.1687 0.1163 0.7171 0.7500 0.7500 0.1115 0.2753 0.7500 0.7500 0.7500 0.4878 0.7500 0.7213 0.2028 0.3383 0.7500 0.5900 0.7357 0.7500 0.6806 0.7500 0.7500 0.7361 0.7500 0.7500 0.6941 0.1765 0.7500 0.7207 0.7500 0.4255 0.6425 0.1043 0.7500 0.6786 0.1380 0.7146 0.7499 0.1594 0.4918 0.7499 0.0866 0.7499 0.6248 0.6936 0.1057 0.7500 0.1448
0.8571 0.8571 0.8423 0.5171 0.4990 0.8571 0.8571 0.4949 0.8571 0.2213 0.7119 0.8571 0.8522 0.8571 0.1841 0.7916 0.8571 0.8571 0.2887 0.2083 0.8353 0.8571 0.8571 0.2006 0.4318 0.8571 0.8571 0.8571 0.6557 0.8571 0.8381 0.3372 0.5055 0.8571 0.7421 0.8477 0.8571 0.8099 0.8571 0.8571 0.8480 0.8571 0.8571 0.8194 0.3001 0.8571 0.8377 0.8571 0.5969 0.7823 0.1889 0.8571 0.8085 0.2426 0.8335 0.8571 0.2750 0.6593 0.8571 0.1594 0.8571 0.7691 0.8191 0.1913 0.8571 0.2530
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 6 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 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
852.74862 1712.12273 1812.44349
0.99999 -0.00432 0.00000 0.00432 0.99999 0.00000 -0.00000 -0.00000 1.00000
1
0.10157 0.05059 0.04779
2.11638 1.05410 0.99575
350.43 450.32 495.60 592.89 647.21 680.72 784.95 897.30 899.71 932.73 1083.08 1087.42 1168.15 1235.21 1308.31 1322.99 1330.01 1369.48 1389.72 1423.46 1439.95 1464.40 1520.90 1525.29 1535.95 1546.49 1573.15 1585.88 1588.64 1672.68 1702.00 1741.59 1762.31 1773.40 1804.20 1804.23 1895.35 1982.98 1998.69 2015.59 2018.21 2027.76 2039.99 2053.96 2086.20 2102.06 2112.69 2133.30 2155.46 2199.56 2249.24 2389.12 2431.07 2598.51 4664.49 4666.35 4695.44 4717.27 4731.74 4738.95 4785.59 4790.16 4790.45 4805.59 4868.48 4906.60
0.223484
0.230086
0.231031
0.192198
-494.173555
-494.166953
-494.166008
-494.204841
1.302465D-04
MUNgauss
RevisionA2.1
retrievium
08-Apr-2022
GDB_13 Smiles: C1C2CN1C1C3C=CC1C1C3N21
RHF
6-31G(d)
(6D,10F)
C1
160.100048
|X|Y|Z|
18.084170 28.454965 16.866928
20.550901
12
|36.858105|
|12.463417|36.858105|
|9.374202|12.463449|36.858105|
|12.829078|9.042329|12.829287|53.358707|
|7.696798|6.683506|7.697124|17.627681|36.858105|
|5.381804|5.915723|6.741405|9.946153|12.252244|36.858105|
|4.150146|4.236077|4.443258|6.913654|8.144335|12.466800|36.858105|
|4.443046|4.236004|4.150284|6.913737|8.144634|8.282077|14.409589|36.858105|
|6.740803|5.915494|5.381830|9.945953|12.252262|8.520543|8.281959|12.466701|36.858105|
|6.541377|7.324738|5.621775|8.412284|7.858041|7.977139|6.788112|7.827352|12.296444|36.858105|
|5.621731|7.324901|6.541610|8.412303|7.858051|12.296539|7.827850|6.788052|7.977235|12.895801|36.858105|
|7.722867|13.073216|7.722889|9.323873|6.937037|7.284295|5.233491|5.233356|7.284170|13.233286|13.233461|53.358707|
|17.652962|8.438631|6.310048|11.784176|7.083938|4.952530|4.153003|4.782071|7.745029|7.087924|5.283048|9.566498|0.500000|
|17.575115|8.717048|7.712357|12.306601|5.651580|4.236595|3.402971|3.591553|4.951798|4.787551|4.323564|7.613753|0.300754|0.500000|
|8.392297|17.577892|8.392240|8.386484|4.842346|4.532512|3.471646|3.471578|4.532353|5.647334|5.647456|12.450700|0.181026|0.207205|0.500000|
|7.712429|8.717111|17.574836|12.306701|5.651710|4.952108|3.591675|3.403049|4.236568|4.323565|4.787666|7.613764|0.149201|0.218291|0.207205|0.500000|
|6.309983|8.438425|17.652629|11.784335|7.084409|7.746188|4.782530|4.153274|4.952674|5.283100|7.088198|9.566293|0.135268|0.149200|0.181021|0.300749|0.500000|
|5.879222|4.953028|5.879434|12.522911|17.631382|8.793863|7.614327|7.614815|8.793935|5.649744|5.649750|6.778445|0.156205|0.133287|0.107495|0.133290|0.156215|0.500000|
|4.628328|5.212101|6.638333|8.698528|8.409862|17.622165|8.606376|5.861533|5.811272|5.648158|8.479172|7.916390|0.114366|0.107062|0.116151|0.141202|0.245405|0.200297|0.500000|
|3.384822|3.498409|3.713453|5.515450|5.734498|8.224819|17.738196|8.845721|5.677697|5.063378|5.947028|5.709786|0.093496|0.079924|0.082631|0.086477|0.113548|0.159449|0.201888|0.500000|
|3.713283|3.498330|3.384907|5.515520|5.734686|5.677750|8.845746|17.738217|8.224836|5.946690|5.063313|5.709616|0.113537|0.086474|0.082629|0.079926|0.093501|0.159460|0.124173|0.200766|0.500000|
|6.637514|5.211781|4.628249|8.698272|8.409909|5.811286|5.861462|8.606434|17.622257|8.479151|5.648193|7.916192|0.245346|0.141188|0.116144|0.107059|0.114367|0.200301|0.123530|0.124172|0.201891|0.500000|
|5.122835|5.615695|4.342895|6.315821|5.540878|5.725216|5.560241|6.645536|8.422507|17.683802|8.439190|12.080433|0.161006|0.111817|0.133666|0.098514|0.114867|0.122802|0.122765|0.124085|0.158356|0.197641|0.500000|
|4.342895|5.615841|5.122988|6.315837|5.540883|8.422513|6.646040|5.560205|5.725300|8.439254|17.683889|12.080644|0.114867|0.098514|0.133670|0.111820|0.161011|0.122802|0.197640|0.158369|0.124084|0.122766|0.198652|0.500000|
494.144564
-2660.823444
988.190869
-69.624737
-1248.112748
753.715708
-494.397040
2.000511
40A5BFFFFFFFFFFA
41A2FFC300000000
413C471653594D65
413353B800000001
BC01B578C0000000
41DC71C29FFFFFFE