GENERAL INFO

Title: 000243138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147949
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: -657.911495091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1844 1.3274 -0.8763 1.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5185 -70.6800 -68.1890 4.6853 4.8727 -2.8545

JOB |

Energies

Energy Value Units
SCF Done: -657.911508979 Eh
Zero-point correction 0.112188 Eh
Thermal correction to Energy 0.123254 Eh
Thermal correction to Enthalpy 0.124198 Eh
Thermal correction to Gibbs Free Energy 0.073739 Eh
Sum of electronic and zero-point Energies -657.799321 Eh
Sum of electronic and thermal Energies -657.788255 Eh
Sum of electronic and thermal Enthalpies -657.787311 Eh
Sum of electronic and thermal Free Energies -657.837770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1859 -1.1651 1.0812 1.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8165 -71.8861 -68.0172 -4.9734 -4.3071 -2.6577

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