GENERAL INFO

Title: 000007097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 7
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: -928.475928850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4287 -1.9417 5.2230 7.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6558 -92.4334 -100.2439 -14.3759 0.0400 -5.3948

JOB |

Energies

Energy Value Units
SCF Done: -928.475902868 Eh
Zero-point correction 0.177488 Eh
Thermal correction to Energy 0.194848 Eh
Thermal correction to Enthalpy 0.195792 Eh
Thermal correction to Gibbs Free Energy 0.128297 Eh
Sum of electronic and zero-point Energies -928.298414 Eh
Sum of electronic and thermal Energies -928.281055 Eh
Sum of electronic and thermal Enthalpies -928.280110 Eh
Sum of electronic and thermal Free Energies -928.347606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6779 -1.4825 -5.1558 7.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5664 -82.9706 -102.0327 4.5788 -2.4711 1.4165

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