GENERAL INFO

Title: 000263969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5NO4
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: -624.522102899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5448 3.9219 -0.2735 6.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0398 -66.2175 -68.6442 -6.1589 -1.5027 -0.5665

JOB |

Energies

Energy Value Units
SCF Done: -624.522075434 Eh
Zero-point correction 0.112193 Eh
Thermal correction to Energy 0.121064 Eh
Thermal correction to Enthalpy 0.122008 Eh
Thermal correction to Gibbs Free Energy 0.077732 Eh
Sum of electronic and zero-point Energies -624.409882 Eh
Sum of electronic and thermal Energies -624.401012 Eh
Sum of electronic and thermal Enthalpies -624.400068 Eh
Sum of electronic and thermal Free Energies -624.444343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3698 4.1249 0.0048 6.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1790 -65.2168 -68.4470 -6.1221 0.0005 0.0002

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