GENERAL INFO

Title: 000001188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1072
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: -561.757730564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3681 -0.0556 0.0006 4.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9424 -71.4308 -63.2719 -1.8332 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -561.757720930 Eh
Zero-point correction 0.102495 Eh
Thermal correction to Energy 0.110429 Eh
Thermal correction to Enthalpy 0.111373 Eh
Thermal correction to Gibbs Free Energy 0.069506 Eh
Sum of electronic and zero-point Energies -561.655226 Eh
Sum of electronic and thermal Energies -561.647292 Eh
Sum of electronic and thermal Enthalpies -561.646348 Eh
Sum of electronic and thermal Free Energies -561.688215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3678 -0.0809 0.0006 4.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6246 -71.5297 -63.2720 -1.3369 0.0005 -0.0002

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