GENERAL INFO

Title: 000222923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O2
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: -561.697270268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5561 0.9219 0.0000 3.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6406 -40.3740 -63.3635 -12.7290 -0.0027 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -561.697273842 Eh
Zero-point correction 0.100659 Eh
Thermal correction to Energy 0.109169 Eh
Thermal correction to Enthalpy 0.110113 Eh
Thermal correction to Gibbs Free Energy 0.067094 Eh
Sum of electronic and zero-point Energies -561.596615 Eh
Sum of electronic and thermal Energies -561.588105 Eh
Sum of electronic and thermal Enthalpies -561.587161 Eh
Sum of electronic and thermal Free Energies -561.630180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4164 2.7671 0.0000 3.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3638 -65.8604 -63.3635 -25.4293 0.0027 0.0023

Report data Creative Commons License
This HTML file Creative Commons License