GENERAL INFO

Title: 000263644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O6
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: -870.538892304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1667 -2.8687 -0.3117 2.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6807 -101.6789 -92.6414 2.9356 1.5178 0.3818

JOB |

Energies

Energy Value Units
SCF Done: -870.538897691 Eh
Zero-point correction 0.184082 Eh
Thermal correction to Energy 0.201062 Eh
Thermal correction to Enthalpy 0.202006 Eh
Thermal correction to Gibbs Free Energy 0.137105 Eh
Sum of electronic and zero-point Energies -870.354816 Eh
Sum of electronic and thermal Energies -870.337836 Eh
Sum of electronic and thermal Enthalpies -870.336891 Eh
Sum of electronic and thermal Free Energies -870.401793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1479 -2.8736 -0.2731 2.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6756 -101.2441 -92.7101 3.2993 0.5335 0.4665

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