GENERAL INFO

Title: 000229932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N2O
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: -339.100963719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7612 -3.4925 -0.0003 5.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8356 -36.7430 -41.8191 11.3161 0.0015 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -339.100971341 Eh
Zero-point correction 0.076568 Eh
Thermal correction to Energy 0.083597 Eh
Thermal correction to Enthalpy 0.084541 Eh
Thermal correction to Gibbs Free Energy 0.045282 Eh
Sum of electronic and zero-point Energies -339.024403 Eh
Sum of electronic and thermal Energies -339.017375 Eh
Sum of electronic and thermal Enthalpies -339.016431 Eh
Sum of electronic and thermal Free Energies -339.055690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9179 -3.3158 0.0003 5.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9253 -37.9661 -41.8193 -11.2419 0.0016 -0.0001

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