GENERAL INFO

Title: 000006211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 3
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: -489.477588206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0316 -0.0061 0.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5855 -60.4746 -49.2052 -0.0004 0.0022 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -489.477588207 Eh
Zero-point correction 0.088589 Eh
Thermal correction to Energy 0.096074 Eh
Thermal correction to Enthalpy 0.097018 Eh
Thermal correction to Gibbs Free Energy 0.055673 Eh
Sum of electronic and zero-point Energies -489.388999 Eh
Sum of electronic and thermal Energies -489.381514 Eh
Sum of electronic and thermal Enthalpies -489.380570 Eh
Sum of electronic and thermal Free Energies -489.421916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0316 0.0061 0.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5855 -60.4744 -49.2052 0.0002 0.0031 -0.0172

Report data Creative Commons License
This HTML file Creative Commons License