GENERAL INFO

Title: 000222989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O6
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: -869.247105063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3488 0.0000 0.0002 9.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8216 -99.2126 -90.4337 -0.0004 0.0017 4.2623

JOB |

Energies

Energy Value Units
SCF Done: -869.247104475 Eh
Zero-point correction 0.162518 Eh
Thermal correction to Energy 0.178173 Eh
Thermal correction to Enthalpy 0.179117 Eh
Thermal correction to Gibbs Free Energy 0.118367 Eh
Sum of electronic and zero-point Energies -869.084586 Eh
Sum of electronic and thermal Energies -869.068932 Eh
Sum of electronic and thermal Enthalpies -869.067988 Eh
Sum of electronic and thermal Free Energies -869.128737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3490 -0.0003 0.0003 9.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6041 -99.6187 -90.0279 -0.0004 0.0017 3.7998

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