GENERAL INFO

Title: 000011779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6945
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: -716.726168902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4351 -3.9906 -0.0032 4.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6996 -72.4271 -77.5485 -9.6145 -0.0137 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -716.726168282 Eh
Zero-point correction 0.114048 Eh
Thermal correction to Energy 0.123878 Eh
Thermal correction to Enthalpy 0.124822 Eh
Thermal correction to Gibbs Free Energy 0.078178 Eh
Sum of electronic and zero-point Energies -716.612120 Eh
Sum of electronic and thermal Energies -716.602291 Eh
Sum of electronic and thermal Enthalpies -716.601346 Eh
Sum of electronic and thermal Free Energies -716.647991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1141 4.1696 0.0032 4.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8705 -73.8471 -77.5486 11.4155 0.0136 0.0045

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