GENERAL INFO

Title: 000075570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48958
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: -624.561877346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6916 -3.3786 -0.0016 4.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2939 -65.2932 -68.2709 4.8283 0.0092 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -624.561874223 Eh
Zero-point correction 0.112808 Eh
Thermal correction to Energy 0.122487 Eh
Thermal correction to Enthalpy 0.123432 Eh
Thermal correction to Gibbs Free Energy 0.077081 Eh
Sum of electronic and zero-point Energies -624.449066 Eh
Sum of electronic and thermal Energies -624.439387 Eh
Sum of electronic and thermal Enthalpies -624.438443 Eh
Sum of electronic and thermal Free Energies -624.484793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6510 3.4105 0.0020 4.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4107 -64.9881 -68.2710 -4.6123 -0.0138 -0.0030

Report data Creative Commons License
This HTML file Creative Commons License