GENERAL INFO

Title: 000296363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O6
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: -794.383350134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2802 -0.6073 -3.6128 4.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5723 -92.2105 -79.4779 -6.6264 1.5830 -1.8331

JOB |

Energies

Energy Value Units
SCF Done: -794.383329241 Eh
Zero-point correction 0.172163 Eh
Thermal correction to Energy 0.186967 Eh
Thermal correction to Enthalpy 0.187911 Eh
Thermal correction to Gibbs Free Energy 0.128257 Eh
Sum of electronic and zero-point Energies -794.211166 Eh
Sum of electronic and thermal Energies -794.196362 Eh
Sum of electronic and thermal Enthalpies -794.195418 Eh
Sum of electronic and thermal Free Energies -794.255072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2783 0.8339 3.5689 4.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8543 -92.5151 -79.4946 6.3515 -2.3468 -1.0062

Report data Creative Commons License
This HTML file Creative Commons License