GENERAL INFO

Title: 000007425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -586.611402406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9782 -6.6056 -0.0436 6.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2279 -63.7333 -63.8114 -2.2759 -0.1634 -0.0681

JOB |

Energies

Energy Value Units
SCF Done: -586.611403572 Eh
Zero-point correction 0.108466 Eh
Thermal correction to Energy 0.117961 Eh
Thermal correction to Enthalpy 0.118905 Eh
Thermal correction to Gibbs Free Energy 0.073363 Eh
Sum of electronic and zero-point Energies -586.502938 Eh
Sum of electronic and thermal Energies -586.493443 Eh
Sum of electronic and thermal Enthalpies -586.492499 Eh
Sum of electronic and thermal Free Energies -586.538041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0395 6.5964 -0.0012 6.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3033 -64.3562 -63.8162 -2.4751 0.0174 0.0067

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