GENERAL INFO

Title: 000270609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172723
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: -657.796877642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7147 -1.1948 0.3213 2.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9286 -76.7051 -70.2825 -6.0684 -6.3259 -2.8976

JOB |

Energies

Energy Value Units
SCF Done: -657.796868712 Eh
Zero-point correction 0.111207 Eh
Thermal correction to Energy 0.122245 Eh
Thermal correction to Enthalpy 0.123189 Eh
Thermal correction to Gibbs Free Energy 0.073177 Eh
Sum of electronic and zero-point Energies -657.685662 Eh
Sum of electronic and thermal Energies -657.674624 Eh
Sum of electronic and thermal Enthalpies -657.673679 Eh
Sum of electronic and thermal Free Energies -657.723691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6645 -1.1893 -0.5357 2.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5178 -76.6635 -68.7825 8.7358 -5.0339 -0.0865

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