GENERAL INFO

Title: 000134579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 2
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: -414.253619428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6394 5.2256 0.0003 7.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8353 -38.5343 -46.9108 -1.2026 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -414.253615855 Eh
Zero-point correction 0.082356 Eh
Thermal correction to Energy 0.089014 Eh
Thermal correction to Enthalpy 0.089959 Eh
Thermal correction to Gibbs Free Energy 0.051525 Eh
Sum of electronic and zero-point Energies -414.171260 Eh
Sum of electronic and thermal Energies -414.164601 Eh
Sum of electronic and thermal Enthalpies -414.163657 Eh
Sum of electronic and thermal Free Energies -414.202091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5360 5.3349 0.0003 7.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3634 -39.0350 -46.9108 -0.3670 0.0003 0.0000

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