GENERAL INFO
Title:
000081446
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/49971
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 5 H 12 N 4 O 2
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:
-566.341123761
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0031
0.6280
-0.0057
0.6281
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.7986
-62.7464
-72.0851
0.1677
26.6459
-0.0707
JOB
|
Energies
Energy
Value
Units
SCF Done:
-566.341081198
Eh
Zero-point correction
0.183572
Eh
Thermal correction to Energy
0.196981
Eh
Thermal correction to Enthalpy
0.197925
Eh
Thermal correction to Gibbs Free Energy
0.141028
Eh
Sum of electronic and zero-point Energies
-566.157510
Eh
Sum of electronic and thermal Energies
-566.144101
Eh
Sum of electronic and thermal Enthalpies
-566.143156
Eh
Sum of electronic and thermal Free Energies
-566.200053
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.6409
34.7799
60.7034
65.2995
66.6571
94.9524
101.8500
154.3115
226.6477
277.5774
327.1647
348.3255
349.9205
366.1730
373.1643
388.6755
471.3451
650.2733
716.5174
761.3478
810.1085
823.3456
840.6373
940.6049
965.5268
1030.9181
1044.9812
1058.2056
1088.5528
1102.9158
1120.7075
1205.4422
1259.5402
1263.0189
1274.5856
1279.7339
1313.8656
1321.0929
1346.0473
1350.8251
1367.4218
1371.3306
1408.3137
1410.0048
1452.8852
1454.7483
1456.7596
1459.0650
1479.7442
1489.0835
1489.3648
2975.6792
2977.4706
2981.8055
2981.9720
2999.4336
3042.5736
3056.8776
3069.5271
3069.6775
3077.1408
3100.2703
3100.5284
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0031
-0.0033
0.6280
0.6281
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.0625
-64.8211
-63.3604
-21.1819
-0.0121
-0.0012
Report data
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