GENERAL INFO

Title: 000258582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N3O4
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: -657.923928034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1759 -1.9606 0.1194 2.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0432 -65.6868 -69.1172 2.9263 1.5955 0.1165

JOB |

Energies

Energy Value Units
SCF Done: -657.923927894 Eh
Zero-point correction 0.114444 Eh
Thermal correction to Energy 0.124698 Eh
Thermal correction to Enthalpy 0.125642 Eh
Thermal correction to Gibbs Free Energy 0.078402 Eh
Sum of electronic and zero-point Energies -657.809484 Eh
Sum of electronic and thermal Energies -657.799230 Eh
Sum of electronic and thermal Enthalpies -657.798286 Eh
Sum of electronic and thermal Free Energies -657.845526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2818 -1.8400 -0.0010 2.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4697 -65.7840 -68.9868 4.3121 0.0064 0.0057

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