GENERAL INFO

Title: 000234581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O3
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: -566.772818809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1310 -0.8794 -1.1588 1.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8583 -64.1630 -62.6848 7.8604 4.8982 -0.4711

JOB |

Energies

Energy Value Units
SCF Done: -566.772809748 Eh
Zero-point correction 0.121171 Eh
Thermal correction to Energy 0.130959 Eh
Thermal correction to Enthalpy 0.131903 Eh
Thermal correction to Gibbs Free Energy 0.085471 Eh
Sum of electronic and zero-point Energies -566.651638 Eh
Sum of electronic and thermal Energies -566.641851 Eh
Sum of electronic and thermal Enthalpies -566.640907 Eh
Sum of electronic and thermal Free Energies -566.687338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0052 -1.5445 -0.0006 1.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6752 -63.0710 -62.5982 7.5439 -0.0010 -0.0035

Report data Creative Commons License
This HTML file Creative Commons License