GENERAL INFO

Title: 000239362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O4
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: -719.151819462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5377 0.0005 0.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1575 -90.6682 -78.2419 -0.0006 -0.0029 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -719.151819462 Eh
Zero-point correction 0.155899 Eh
Thermal correction to Energy 0.169694 Eh
Thermal correction to Enthalpy 0.170638 Eh
Thermal correction to Gibbs Free Energy 0.113414 Eh
Sum of electronic and zero-point Energies -718.995921 Eh
Sum of electronic and thermal Energies -718.982125 Eh
Sum of electronic and thermal Enthalpies -718.981181 Eh
Sum of electronic and thermal Free Energies -719.038406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5377 -0.0006 0.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1575 -90.6805 -78.2419 0.0000 -0.0017 -0.0026

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