GENERAL INFO

Title: 000004644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 4 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: -561.698829314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0062 1.1703 -0.1056 10.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5253 -72.8943 -63.3129 14.1989 -1.0657 0.7981

JOB |

Energies

Energy Value Units
SCF Done: -561.698828031 Eh
Zero-point correction 0.100731 Eh
Thermal correction to Energy 0.109118 Eh
Thermal correction to Enthalpy 0.110062 Eh
Thermal correction to Gibbs Free Energy 0.067397 Eh
Sum of electronic and zero-point Energies -561.598097 Eh
Sum of electronic and thermal Energies -561.589710 Eh
Sum of electronic and thermal Enthalpies -561.588766 Eh
Sum of electronic and thermal Free Energies -561.631431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0242 -1.0105 -0.0162 10.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3042 -73.3532 -63.3121 13.8192 0.6846 -0.8392

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