GENERAL INFO

Title: 000068401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43539
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: -339.119482232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6888 -3.5855 0.0000 6.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5889 -34.0134 -41.6586 2.8842 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -339.119468389 Eh
Zero-point correction 0.079315 Eh
Thermal correction to Energy 0.084635 Eh
Thermal correction to Enthalpy 0.085579 Eh
Thermal correction to Gibbs Free Energy 0.050154 Eh
Sum of electronic and zero-point Energies -339.040154 Eh
Sum of electronic and thermal Energies -339.034833 Eh
Sum of electronic and thermal Enthalpies -339.033889 Eh
Sum of electronic and thermal Free Energies -339.069315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4575 3.9286 0.0000 6.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1835 -34.7478 -41.6586 -3.8040 0.0001 -0.0001

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