GENERAL INFO

Title: 000022196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -866.849508764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0002 -0.0087 0.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2630 -84.0393 -88.5263 -17.7600 -0.0232 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -866.849509184 Eh
Zero-point correction 0.119498 Eh
Thermal correction to Energy 0.132537 Eh
Thermal correction to Enthalpy 0.133481 Eh
Thermal correction to Gibbs Free Energy 0.077802 Eh
Sum of electronic and zero-point Energies -866.730011 Eh
Sum of electronic and thermal Energies -866.716972 Eh
Sum of electronic and thermal Enthalpies -866.716028 Eh
Sum of electronic and thermal Free Energies -866.771707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0002 0.0087 0.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1991 -84.1032 -88.5263 17.8607 0.0232 -0.0018

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