GENERAL INFO

Title: 000083252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55523
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: -561.727611930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6559 7.9848 -0.0005 8.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7737 -50.3728 -63.2689 -9.4998 0.0012 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -561.727611266 Eh
Zero-point correction 0.101207 Eh
Thermal correction to Energy 0.109414 Eh
Thermal correction to Enthalpy 0.110358 Eh
Thermal correction to Gibbs Free Energy 0.068005 Eh
Sum of electronic and zero-point Energies -561.626404 Eh
Sum of electronic and thermal Energies -561.618198 Eh
Sum of electronic and thermal Enthalpies -561.617254 Eh
Sum of electronic and thermal Free Energies -561.659606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5837 -7.9904 0.0005 8.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6320 -50.8241 -63.2689 10.0546 -0.0011 0.0020

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