GENERAL INFO

Title: 000074628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41990
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: -624.548460834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4351 -0.0054 -2.0337 4.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3527 -61.3033 -74.4101 -0.0093 -3.7869 -0.0255

JOB |

Energies

Energy Value Units
SCF Done: -624.548457049 Eh
Zero-point correction 0.112377 Eh
Thermal correction to Energy 0.121699 Eh
Thermal correction to Enthalpy 0.122643 Eh
Thermal correction to Gibbs Free Energy 0.076695 Eh
Sum of electronic and zero-point Energies -624.436080 Eh
Sum of electronic and thermal Energies -624.426758 Eh
Sum of electronic and thermal Enthalpies -624.425814 Eh
Sum of electronic and thermal Free Energies -624.471762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3958 0.0061 -2.1175 4.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5582 -61.3034 -74.1992 -0.0082 3.7465 0.0252

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