GENERAL INFO

Title: 000137016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 1
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: -339.037060417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1327 2.1217 -0.0008 5.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7079 -35.7915 -41.8279 -2.8757 0.0018 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -339.037042290 Eh
Zero-point correction 0.078090 Eh
Thermal correction to Energy 0.083274 Eh
Thermal correction to Enthalpy 0.084218 Eh
Thermal correction to Gibbs Free Energy 0.049176 Eh
Sum of electronic and zero-point Energies -338.958953 Eh
Sum of electronic and thermal Energies -338.953768 Eh
Sum of electronic and thermal Enthalpies -338.952824 Eh
Sum of electronic and thermal Free Energies -338.987866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0198 2.3763 -0.0008 5.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2082 -36.1695 -41.8279 -3.2859 0.0021 0.0005

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