GENERAL INFO

Title: 000080257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 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: -641.918895859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0902 1.8516 -0.0050 5.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8568 -85.3593 -67.7635 4.7403 0.0142 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -641.918908130 Eh
Zero-point correction 0.125612 Eh
Thermal correction to Energy 0.136569 Eh
Thermal correction to Enthalpy 0.137513 Eh
Thermal correction to Gibbs Free Energy 0.088065 Eh
Sum of electronic and zero-point Energies -641.793297 Eh
Sum of electronic and thermal Energies -641.782339 Eh
Sum of electronic and thermal Enthalpies -641.781395 Eh
Sum of electronic and thermal Free Energies -641.830843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1289 1.7415 -0.0025 5.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4844 -85.6466 -67.7637 3.9513 0.0201 0.0075

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