GENERAL INFO

Title: 000254428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157344
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: -641.868964460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2739 -2.2995 0.6527 2.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7791 -82.4582 -70.2187 -20.4742 3.8797 6.3570

JOB |

Energies

Energy Value Units
SCF Done: -641.868955092 Eh
Zero-point correction 0.123950 Eh
Thermal correction to Energy 0.135193 Eh
Thermal correction to Enthalpy 0.136137 Eh
Thermal correction to Gibbs Free Energy 0.084412 Eh
Sum of electronic and zero-point Energies -641.745005 Eh
Sum of electronic and thermal Energies -641.733763 Eh
Sum of electronic and thermal Enthalpies -641.732818 Eh
Sum of electronic and thermal Free Energies -641.784543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6999 2.3016 0.0381 2.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1105 -90.9669 -68.0236 -13.9218 0.1208 -0.1109

Report data Creative Commons License
This HTML file Creative Commons License