GENERAL INFO

Title: 000024955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16536
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: -339.099577739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7624 -4.9706 0.0008 6.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4991 -35.5581 -41.7541 2.8694 -0.0003 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -339.099569518 Eh
Zero-point correction 0.078366 Eh
Thermal correction to Energy 0.084008 Eh
Thermal correction to Enthalpy 0.084952 Eh
Thermal correction to Gibbs Free Energy 0.048786 Eh
Sum of electronic and zero-point Energies -339.021204 Eh
Sum of electronic and thermal Energies -339.015562 Eh
Sum of electronic and thermal Enthalpies -339.014618 Eh
Sum of electronic and thermal Free Energies -339.050784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5588 5.1580 0.0008 6.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0345 -36.1992 -41.7541 3.2297 0.0006 0.0004

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