GENERAL INFO

Title: 000010640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 1 O 3
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: -625.635856365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1593 -0.4805 -0.0004 5.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8479 -82.8926 -73.7440 11.4891 0.0011 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -625.635826286 Eh
Zero-point correction 0.122948 Eh
Thermal correction to Energy 0.132619 Eh
Thermal correction to Enthalpy 0.133563 Eh
Thermal correction to Gibbs Free Energy 0.087368 Eh
Sum of electronic and zero-point Energies -625.512878 Eh
Sum of electronic and thermal Energies -625.503207 Eh
Sum of electronic and thermal Enthalpies -625.502263 Eh
Sum of electronic and thermal Free Energies -625.548458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1428 0.6328 0.0004 5.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8041 -83.5777 -73.7435 -11.1802 -0.0014 -0.0004

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