GENERAL INFO

Title: 000104086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83283
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: -868.106228498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2100 3.9353 0.0164 5.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4698 -116.5104 -87.8392 -5.0034 0.2167 0.1703

JOB |

Energies

Energy Value Units
SCF Done: -868.106227517 Eh
Zero-point correction 0.140378 Eh
Thermal correction to Energy 0.153680 Eh
Thermal correction to Enthalpy 0.154624 Eh
Thermal correction to Gibbs Free Energy 0.099696 Eh
Sum of electronic and zero-point Energies -867.965849 Eh
Sum of electronic and thermal Energies -867.952548 Eh
Sum of electronic and thermal Enthalpies -867.951604 Eh
Sum of electronic and thermal Free Energies -868.006532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2164 3.9300 0.0051 5.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3861 -116.6589 -87.8352 -4.9651 -0.0398 -0.0111

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