GENERAL INFO

Title: 000061158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 6
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: -790.800849805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7215 -5.4911 -0.0622 5.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2524 -76.6806 -77.5384 6.6113 0.4434 0.0195

JOB |

Energies

Energy Value Units
SCF Done: -790.800849218 Eh
Zero-point correction 0.108078 Eh
Thermal correction to Energy 0.118837 Eh
Thermal correction to Enthalpy 0.119781 Eh
Thermal correction to Gibbs Free Energy 0.071162 Eh
Sum of electronic and zero-point Energies -790.692771 Eh
Sum of electronic and thermal Energies -790.682012 Eh
Sum of electronic and thermal Enthalpies -790.681068 Eh
Sum of electronic and thermal Free Energies -790.729687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7381 5.4892 -0.0005 5.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3115 -76.6752 -77.5330 -6.5876 -0.0192 0.0166

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