GENERAL INFO

Title: 000138461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 O 4
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: -716.687685203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6471 -0.0003 -0.0014 7.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7314 -87.5143 -77.7169 0.0000 0.0119 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -716.687685201 Eh
Zero-point correction 0.112369 Eh
Thermal correction to Energy 0.122428 Eh
Thermal correction to Enthalpy 0.123372 Eh
Thermal correction to Gibbs Free Energy 0.076190 Eh
Sum of electronic and zero-point Energies -716.575316 Eh
Sum of electronic and thermal Energies -716.565258 Eh
Sum of electronic and thermal Enthalpies -716.564313 Eh
Sum of electronic and thermal Free Energies -716.611496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6471 -0.0003 -0.0014 7.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2923 -87.5143 -77.7169 -0.0002 0.0110 -0.0003

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