GENERAL INFO

Title: 000066628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -640.656045998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0111 -0.0005 -0.0002 2.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8048 -62.2907 -72.8287 -0.0139 0.0006 0.1251

JOB |

Energies

Energy Value Units
SCF Done: -640.656046378 Eh
Zero-point correction 0.100380 Eh
Thermal correction to Energy 0.109855 Eh
Thermal correction to Enthalpy 0.110799 Eh
Thermal correction to Gibbs Free Energy 0.064852 Eh
Sum of electronic and zero-point Energies -640.555666 Eh
Sum of electronic and thermal Energies -640.546192 Eh
Sum of electronic and thermal Enthalpies -640.545247 Eh
Sum of electronic and thermal Free Energies -640.591194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0111 -0.0014 -0.0004 2.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5911 -62.2916 -72.8278 -0.0080 0.0005 -0.1565

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