GENERAL INFO

Title: 000023597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -717.824195708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5311 -0.4568 -0.0002 4.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3396 -78.3768 -79.5142 -23.1971 -0.0039 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -717.824200081 Eh
Zero-point correction 0.133597 Eh
Thermal correction to Energy 0.145668 Eh
Thermal correction to Enthalpy 0.146613 Eh
Thermal correction to Gibbs Free Energy 0.093574 Eh
Sum of electronic and zero-point Energies -717.690603 Eh
Sum of electronic and thermal Energies -717.678532 Eh
Sum of electronic and thermal Enthalpies -717.677587 Eh
Sum of electronic and thermal Free Energies -717.730626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5244 0.5200 -0.0002 4.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0523 -78.9825 -79.5142 -23.1574 0.0034 -0.0007

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