GENERAL INFO

Title: 000298035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O4
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: -641.933046208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7589 -2.6494 -0.6792 3.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6759 -72.2251 -68.8330 3.1696 0.6649 -2.0768

JOB |

Energies

Energy Value Units
SCF Done: -641.933042023 Eh
Zero-point correction 0.126168 Eh
Thermal correction to Energy 0.136798 Eh
Thermal correction to Enthalpy 0.137742 Eh
Thermal correction to Gibbs Free Energy 0.087821 Eh
Sum of electronic and zero-point Energies -641.806874 Eh
Sum of electronic and thermal Energies -641.796244 Eh
Sum of electronic and thermal Enthalpies -641.795300 Eh
Sum of electronic and thermal Free Energies -641.845221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0711 -2.3791 0.0256 3.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1830 -74.1469 -67.9965 2.8070 0.0129 -0.0616

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