GENERAL INFO

Title: 000075798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -624.533033628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0807 1.0906 -0.0004 6.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6547 -67.7205 -67.5866 -5.2426 -0.0059 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -624.533041302 Eh
Zero-point correction 0.114061 Eh
Thermal correction to Energy 0.123535 Eh
Thermal correction to Enthalpy 0.124479 Eh
Thermal correction to Gibbs Free Energy 0.077905 Eh
Sum of electronic and zero-point Energies -624.418980 Eh
Sum of electronic and thermal Energies -624.409506 Eh
Sum of electronic and thermal Enthalpies -624.408562 Eh
Sum of electronic and thermal Free Energies -624.455136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0614 1.1935 0.0004 6.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5751 -67.8555 -67.5867 5.2705 -0.0066 -0.0005

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