GENERAL INFO

Title: 000271323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O4
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: -711.837114816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.8066 -0.0019 0.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3508 -75.6355 -72.1848 -0.0004 -0.0003 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -711.837114817 Eh
Zero-point correction 0.106363 Eh
Thermal correction to Energy 0.116809 Eh
Thermal correction to Enthalpy 0.117753 Eh
Thermal correction to Gibbs Free Energy 0.069263 Eh
Sum of electronic and zero-point Energies -711.730752 Eh
Sum of electronic and thermal Energies -711.720306 Eh
Sum of electronic and thermal Enthalpies -711.719362 Eh
Sum of electronic and thermal Free Energies -711.767852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.8066 0.0019 0.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3507 -75.7325 -72.1848 -0.0006 -0.0003 0.0012

Report data Creative Commons License
This HTML file Creative Commons License