GENERAL INFO
Title:
000119272
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90213
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 4 H 8 N 6 O 4
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:
-785.622854190
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0020
-0.5736
-0.0081
0.5736
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-47.0738
-102.3029
-82.1078
0.0089
8.0510
-0.0086
JOB
|
Energies
Energy
Value
Units
SCF Done:
-785.622850628
Eh
Zero-point correction
0.154300
Eh
Thermal correction to Energy
0.168660
Eh
Thermal correction to Enthalpy
0.169605
Eh
Thermal correction to Gibbs Free Energy
0.111193
Eh
Sum of electronic and zero-point Energies
-785.468550
Eh
Sum of electronic and thermal Energies
-785.454190
Eh
Sum of electronic and thermal Enthalpies
-785.453246
Eh
Sum of electronic and thermal Free Energies
-785.511658
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.5501
40.4019
54.9576
78.0353
84.6901
124.8001
129.9400
216.8062
244.5645
256.4059
299.0671
304.9641
313.7546
382.5398
435.2767
440.4888
455.1763
487.0185
530.2056
554.8864
560.2366
634.1805
638.0818
639.1103
642.4528
715.6512
716.8518
772.0635
795.4965
836.5704
870.4540
936.3977
1036.9257
1056.6853
1071.3957
1153.5309
1159.2701
1169.0166
1289.8413
1309.5986
1324.3141
1350.1022
1365.3224
1378.6134
1383.6105
1396.4602
1453.1601
1460.2663
1563.0592
1564.6894
1675.1218
1678.4746
3029.0205
3036.7496
3101.3475
3118.9219
3511.1583
3511.3453
3683.3863
3683.5350
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0023
-0.5736
-0.0076
0.5736
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-47.1491
-102.3291
-82.0327
0.0378
8.2125
0.0118
Report data
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