GENERAL INFO
Title:
000289637
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183239
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C11H14N6O2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-905.409373151
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2255
-2.7347
4.4189
5.3392
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.4833
-115.0004
-114.8240
-24.6098
16.4048
4.6534
JOB
|
Energies
Energy
Value
Units
SCF Done:
-905.409351680
Eh
Zero-point correction
0.259158
Eh
Thermal correction to Energy
0.275592
Eh
Thermal correction to Enthalpy
0.276536
Eh
Thermal correction to Gibbs Free Energy
0.213173
Eh
Sum of electronic and zero-point Energies
-905.150194
Eh
Sum of electronic and thermal Energies
-905.133760
Eh
Sum of electronic and thermal Enthalpies
-905.132816
Eh
Sum of electronic and thermal Free Energies
-905.196178
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.4105
37.3942
44.3576
62.5583
117.5197
132.2950
153.1442
174.2889
201.1218
212.5843
242.5809
249.9958
268.0481
283.4406
323.2369
369.2521
439.9047
478.6354
493.2990
510.1178
515.6362
547.2600
552.0323
561.8983
605.6082
616.1720
641.7644
669.0285
679.1596
694.4094
727.3562
767.6500
789.2482
794.2840
822.1472
851.4315
853.3969
885.7431
903.5235
927.8746
960.2786
975.6074
1003.0557
1033.0128
1033.5061
1058.2815
1065.0418
1094.0416
1126.7802
1147.6552
1178.6574
1188.6918
1201.2062
1211.6542
1230.6493
1261.9775
1275.1738
1283.9207
1289.9865
1297.9036
1311.0813
1318.9131
1332.6945
1356.7252
1361.7584
1371.1852
1380.9602
1408.5637
1428.4503
1431.4268
1456.6978
1464.8490
1467.5367
1478.0969
1498.1039
1542.6724
1579.1986
1628.2548
1633.3140
2944.0837
2977.0311
2984.9466
2989.8980
3030.3436
3050.4048
3054.3898
3062.5304
3114.6935
3164.6403
3256.6011
3311.8918
3540.0617
3695.1789
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8745
4.1409
3.2549
5.3392
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.1396
-112.9342
-112.2945
-28.8646
-6.8372
-2.5561
Report data
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