GENERAL INFO

Title: 000287283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O2
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: -453.483366034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2984 5.1763 0.0022 5.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8936 -46.5813 -53.0184 -1.6996 0.0026 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -453.483367022 Eh
Zero-point correction 0.110730 Eh
Thermal correction to Energy 0.118542 Eh
Thermal correction to Enthalpy 0.119486 Eh
Thermal correction to Gibbs Free Energy 0.078454 Eh
Sum of electronic and zero-point Energies -453.372637 Eh
Sum of electronic and thermal Energies -453.364825 Eh
Sum of electronic and thermal Enthalpies -453.363881 Eh
Sum of electronic and thermal Free Energies -453.404913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2800 -5.1844 -0.0014 5.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1331 -46.8310 -53.0184 1.3217 -0.0035 -0.0026

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