GENERAL INFO

Title: 000007493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4361
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: -624.657494930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1490 0.6042 0.0013 1.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6762 -71.6859 -68.0605 3.3964 -0.0263 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -624.657494578 Eh
Zero-point correction 0.113625 Eh
Thermal correction to Energy 0.123835 Eh
Thermal correction to Enthalpy 0.124779 Eh
Thermal correction to Gibbs Free Energy 0.076587 Eh
Sum of electronic and zero-point Energies -624.543869 Eh
Sum of electronic and thermal Energies -624.533660 Eh
Sum of electronic and thermal Enthalpies -624.532715 Eh
Sum of electronic and thermal Free Energies -624.580907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1502 -0.6018 0.0013 1.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6732 -71.7348 -68.0605 3.3357 0.0262 -0.0043

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