GENERAL INFO

Title: 000068153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40616
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: -339.102611734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2944 1.3518 0.0003 3.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2061 -34.3593 -41.7159 4.0459 -0.0010 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -339.102606079 Eh
Zero-point correction 0.079408 Eh
Thermal correction to Energy 0.084676 Eh
Thermal correction to Enthalpy 0.085620 Eh
Thermal correction to Gibbs Free Energy 0.050405 Eh
Sum of electronic and zero-point Energies -339.023198 Eh
Sum of electronic and thermal Energies -339.017930 Eh
Sum of electronic and thermal Enthalpies -339.016986 Eh
Sum of electronic and thermal Free Energies -339.052201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3747 1.1358 0.0003 3.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4810 -34.9227 -41.7159 4.8853 -0.0009 0.0003

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