GENERAL INFO

Title: 000252478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159205
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: -657.824710813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9743 1.7570 -0.0043 10.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5280 -72.3813 -66.4648 4.7481 0.0143 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -657.824711466 Eh
Zero-point correction 0.111124 Eh
Thermal correction to Energy 0.120298 Eh
Thermal correction to Enthalpy 0.121242 Eh
Thermal correction to Gibbs Free Energy 0.076124 Eh
Sum of electronic and zero-point Energies -657.713587 Eh
Sum of electronic and thermal Energies -657.704414 Eh
Sum of electronic and thermal Enthalpies -657.703469 Eh
Sum of electronic and thermal Free Energies -657.748587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9883 1.6758 0.0043 10.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7076 -72.3209 -66.4648 -4.8382 0.0142 0.0119

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