GENERAL INFO

Title: 000294745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N2O4
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: -564.466214064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2955 -3.7534 -0.2376 3.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1990 -51.8553 -57.8916 -6.1693 0.0479 -0.2730

JOB |

Energies

Energy Value Units
SCF Done: -564.466205526 Eh
Zero-point correction 0.088481 Eh
Thermal correction to Energy 0.097995 Eh
Thermal correction to Enthalpy 0.098939 Eh
Thermal correction to Gibbs Free Energy 0.053230 Eh
Sum of electronic and zero-point Energies -564.377725 Eh
Sum of electronic and thermal Energies -564.368211 Eh
Sum of electronic and thermal Enthalpies -564.367267 Eh
Sum of electronic and thermal Free Energies -564.412975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5543 -3.6449 0.3492 3.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2577 -52.3197 -57.7165 -5.2233 1.2142 -1.1136

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