GENERAL INFO

Title: 000229302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141698
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: -641.857653920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8597 -1.5282 -0.1921 1.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7514 -77.8712 -66.1338 19.5642 -2.5312 2.6745

JOB |

Energies

Energy Value Units
SCF Done: -641.857659962 Eh
Zero-point correction 0.124165 Eh
Thermal correction to Energy 0.134950 Eh
Thermal correction to Enthalpy 0.135894 Eh
Thermal correction to Gibbs Free Energy 0.086236 Eh
Sum of electronic and zero-point Energies -641.733495 Eh
Sum of electronic and thermal Energies -641.722710 Eh
Sum of electronic and thermal Enthalpies -641.721766 Eh
Sum of electronic and thermal Free Energies -641.771424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0356 -1.3202 0.5440 1.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7398 -82.0522 -66.1260 -18.4951 3.4994 2.7699

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