GENERAL INFO
Title:
000068662
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/43363
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 11 N 1 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:
-590.184141185
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2380
-0.1833
0.2234
1.2713
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.2041
-62.4470
-63.9693
3.7398
-0.6683
-3.3678
JOB
|
Energies
Energy
Value
Units
SCF Done:
-590.184137744
Eh
Zero-point correction
0.173973
Eh
Thermal correction to Energy
0.186909
Eh
Thermal correction to Enthalpy
0.187853
Eh
Thermal correction to Gibbs Free Energy
0.132697
Eh
Sum of electronic and zero-point Energies
-590.010165
Eh
Sum of electronic and thermal Energies
-589.997229
Eh
Sum of electronic and thermal Enthalpies
-589.996285
Eh
Sum of electronic and thermal Free Energies
-590.051441
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9669
38.2341
49.9009
86.5027
97.7424
151.4914
179.3727
208.6869
214.8463
230.4849
278.7202
317.8422
374.2438
439.5103
500.1924
555.1118
577.3902
610.5674
654.3669
692.4555
706.1789
773.1379
812.3286
904.2687
923.5042
966.7460
979.5152
1041.2595
1072.2173
1112.0442
1120.0360
1138.3323
1148.9059
1163.2006
1221.9818
1224.8698
1275.4946
1300.0146
1332.7019
1352.5281
1387.0998
1421.8338
1429.6288
1452.3538
1460.4486
1464.4584
1636.7354
1649.2684
1656.1503
2982.4295
2997.9296
3004.1989
3048.8450
3066.8283
3077.2044
3105.4625
3149.0674
3450.1729
3502.3196
3572.8078
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2221
0.0974
0.3372
1.2714
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-59.9319
-65.0398
-61.6168
3.3106
1.9390
2.7851
Report data
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