GENERAL INFO

Title: 000150157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1020.31961225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.2742 0.0007 5.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7114 -111.5699 -112.6152 -0.0006 -0.0133 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1020.31961225 Eh
Zero-point correction 0.166363 Eh
Thermal correction to Energy 0.181685 Eh
Thermal correction to Enthalpy 0.182629 Eh
Thermal correction to Gibbs Free Energy 0.122451 Eh
Sum of electronic and zero-point Energies -1020.153249 Eh
Sum of electronic and thermal Energies -1020.137927 Eh
Sum of electronic and thermal Enthalpies -1020.136983 Eh
Sum of electronic and thermal Free Energies -1020.197161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -5.2742 0.0007 5.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7114 -111.2438 -112.6152 -0.0005 0.0133 0.0011

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