GENERAL INFO

Title: 000066808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39098
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: -624.548428255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8708 6.7843 -0.0010 7.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4700 -65.4900 -68.1847 8.9584 -0.0043 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -624.548435645 Eh
Zero-point correction 0.112447 Eh
Thermal correction to Energy 0.122687 Eh
Thermal correction to Enthalpy 0.123631 Eh
Thermal correction to Gibbs Free Energy 0.076062 Eh
Sum of electronic and zero-point Energies -624.435989 Eh
Sum of electronic and thermal Energies -624.425749 Eh
Sum of electronic and thermal Enthalpies -624.424805 Eh
Sum of electronic and thermal Free Energies -624.472373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0254 -6.6937 -0.0010 7.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0218 -65.9799 -68.1850 9.3178 0.0038 -0.0072

Report data Creative Commons License
This HTML file Creative Commons License