GENERAL INFO

Title: 000078847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51851
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: -561.661045196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 -3.3313 0.1405 3.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7894 -66.0762 -63.4193 -15.4068 0.6653 0.8783

JOB |

Energies

Energy Value Units
SCF Done: -561.661031918 Eh
Zero-point correction 0.099457 Eh
Thermal correction to Energy 0.107456 Eh
Thermal correction to Enthalpy 0.108400 Eh
Thermal correction to Gibbs Free Energy 0.066602 Eh
Sum of electronic and zero-point Energies -561.561575 Eh
Sum of electronic and thermal Energies -561.553576 Eh
Sum of electronic and thermal Enthalpies -561.552632 Eh
Sum of electronic and thermal Free Energies -561.594430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7649 3.2991 0.0026 3.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0648 -67.6764 -63.3389 15.3487 -0.0149 -0.0091

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