GENERAL INFO

Title: 000277931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4N2O8
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: -1017.21499444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5017 1.3183 1.3265 3.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7688 -124.0571 -101.5459 -8.1331 6.9938 0.0702

JOB |

Energies

Energy Value Units
SCF Done: -1017.21499417 Eh
Zero-point correction 0.126896 Eh
Thermal correction to Energy 0.141760 Eh
Thermal correction to Enthalpy 0.142704 Eh
Thermal correction to Gibbs Free Energy 0.084159 Eh
Sum of electronic and zero-point Energies -1017.088098 Eh
Sum of electronic and thermal Energies -1017.073234 Eh
Sum of electronic and thermal Enthalpies -1017.072290 Eh
Sum of electronic and thermal Free Energies -1017.130835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4938 1.2833 -1.3807 3.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2952 -124.2533 -101.8175 7.7381 6.8570 -0.2494

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