GENERAL INFO

Title: 000075305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 O 8
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: -1017.20472196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.0971 0.0003 1.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2750 -92.2445 -104.1719 0.0000 -5.7961 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1017.20471612 Eh
Zero-point correction 0.126349 Eh
Thermal correction to Energy 0.142319 Eh
Thermal correction to Enthalpy 0.143263 Eh
Thermal correction to Gibbs Free Energy 0.081391 Eh
Sum of electronic and zero-point Energies -1017.078367 Eh
Sum of electronic and thermal Energies -1017.062397 Eh
Sum of electronic and thermal Enthalpies -1017.061453 Eh
Sum of electronic and thermal Free Energies -1017.123326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.0971 0.0003 1.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4787 -92.1039 -104.9683 -0.0006 6.7079 0.0000

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