GENERAL INFO

Title: 000280951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176200
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: -641.881949142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9388 1.5020 -0.5687 6.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2094 -75.5259 -67.8039 -19.8910 -1.9053 1.7244

JOB |

Energies

Energy Value Units
SCF Done: -641.881938187 Eh
Zero-point correction 0.124075 Eh
Thermal correction to Energy 0.135258 Eh
Thermal correction to Enthalpy 0.136203 Eh
Thermal correction to Gibbs Free Energy 0.086445 Eh
Sum of electronic and zero-point Energies -641.757863 Eh
Sum of electronic and thermal Energies -641.746680 Eh
Sum of electronic and thermal Enthalpies -641.745736 Eh
Sum of electronic and thermal Free Energies -641.795494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8930 -1.7668 0.0065 6.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0905 -77.5486 -68.0790 -19.5499 0.0279 -0.0011

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