GENERAL INFO

Title: 000012562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 6
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: -868.087390652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4553 -0.2860 0.6894 6.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1645 -93.7034 -96.7885 5.3526 2.2039 5.4767

JOB |

Energies

Energy Value Units
SCF Done: -868.087412887 Eh
Zero-point correction 0.141193 Eh
Thermal correction to Energy 0.155556 Eh
Thermal correction to Enthalpy 0.156500 Eh
Thermal correction to Gibbs Free Energy 0.096319 Eh
Sum of electronic and zero-point Energies -867.946220 Eh
Sum of electronic and thermal Energies -867.931857 Eh
Sum of electronic and thermal Enthalpies -867.930913 Eh
Sum of electronic and thermal Free Energies -867.991094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4646 0.3370 0.5690 6.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5335 -94.3487 -96.0788 5.0957 -2.7486 -5.7218

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