GENERAL INFO

Title: 000011087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6177
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: -624.563930612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0517 1.9663 0.9347 4.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2863 -73.9327 -72.0299 2.0468 5.7399 4.9995

JOB |

Energies

Energy Value Units
SCF Done: -624.563951922 Eh
Zero-point correction 0.113132 Eh
Thermal correction to Energy 0.123185 Eh
Thermal correction to Enthalpy 0.124129 Eh
Thermal correction to Gibbs Free Energy 0.076527 Eh
Sum of electronic and zero-point Energies -624.450820 Eh
Sum of electronic and thermal Energies -624.440767 Eh
Sum of electronic and thermal Enthalpies -624.439823 Eh
Sum of electronic and thermal Free Energies -624.487425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9029 -2.0674 1.2837 4.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1445 -75.0124 -71.8133 0.7701 -5.4672 -4.3011

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