GENERAL INFO

Title: 000196004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118389
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: -641.842697574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2478 4.7639 0.1496 4.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1292 -65.8201 -68.1190 -12.9455 -0.6250 -0.3819

JOB |

Energies

Energy Value Units
SCF Done: -641.842694011 Eh
Zero-point correction 0.123917 Eh
Thermal correction to Energy 0.134788 Eh
Thermal correction to Enthalpy 0.135732 Eh
Thermal correction to Gibbs Free Energy 0.084950 Eh
Sum of electronic and zero-point Energies -641.718777 Eh
Sum of electronic and thermal Energies -641.707906 Eh
Sum of electronic and thermal Enthalpies -641.706962 Eh
Sum of electronic and thermal Free Energies -641.757744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3969 -4.7247 0.0026 4.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3460 -66.5518 -68.0852 13.2183 0.0109 0.0019

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