GENERAL INFO

Title: 000298751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187244
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: -719.121140091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0881 -3.1855 -0.0020 3.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0165 -88.8930 -81.3546 14.0139 0.0000 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -719.121137005 Eh
Zero-point correction 0.158061 Eh
Thermal correction to Energy 0.170807 Eh
Thermal correction to Enthalpy 0.171752 Eh
Thermal correction to Gibbs Free Energy 0.117077 Eh
Sum of electronic and zero-point Energies -718.963076 Eh
Sum of electronic and thermal Energies -718.950330 Eh
Sum of electronic and thermal Enthalpies -718.949385 Eh
Sum of electronic and thermal Free Energies -719.004060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1164 3.1758 0.0020 3.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5272 -88.3789 -81.3545 -14.5473 -0.0001 -0.0040

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