GENERAL INFO

Title: 000232265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O3
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: -677.245537868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.6008 0.0032 1.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6939 -75.1032 -73.1100 0.0006 0.2949 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -677.245538293 Eh
Zero-point correction 0.153331 Eh
Thermal correction to Energy 0.166719 Eh
Thermal correction to Enthalpy 0.167663 Eh
Thermal correction to Gibbs Free Energy 0.112304 Eh
Sum of electronic and zero-point Energies -677.092207 Eh
Sum of electronic and thermal Energies -677.078819 Eh
Sum of electronic and thermal Enthalpies -677.077875 Eh
Sum of electronic and thermal Free Energies -677.133234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6008 0.0025 1.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6979 -75.9010 -73.1060 0.0002 0.2303 0.0109

Report data Creative Commons License
This HTML file Creative Commons License