GENERAL INFO

Title: 000298627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4N2O4
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: -640.581387620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4623 -3.7764 0.4970 4.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0207 -79.1900 -71.4388 2.4566 -2.1890 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -640.581388480 Eh
Zero-point correction 0.100872 Eh
Thermal correction to Energy 0.110079 Eh
Thermal correction to Enthalpy 0.111023 Eh
Thermal correction to Gibbs Free Energy 0.065810 Eh
Sum of electronic and zero-point Energies -640.480517 Eh
Sum of electronic and thermal Energies -640.471310 Eh
Sum of electronic and thermal Enthalpies -640.470365 Eh
Sum of electronic and thermal Free Energies -640.515579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5546 2.8155 -0.0900 4.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7206 -78.3359 -71.6244 6.5364 -0.1971 -0.3701

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