GENERAL INFO

Title: 000255733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O4
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: -641.915223961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2262 -2.5422 0.5012 3.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5921 -68.4238 -63.1251 -3.4004 -6.7055 -1.0896

JOB |

Energies

Energy Value Units
SCF Done: -641.915219875 Eh
Zero-point correction 0.125687 Eh
Thermal correction to Energy 0.136229 Eh
Thermal correction to Enthalpy 0.137173 Eh
Thermal correction to Gibbs Free Energy 0.087620 Eh
Sum of electronic and zero-point Energies -641.789533 Eh
Sum of electronic and thermal Energies -641.778991 Eh
Sum of electronic and thermal Enthalpies -641.778047 Eh
Sum of electronic and thermal Free Energies -641.827600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3759 -2.3312 -0.7681 3.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5166 -69.2474 -62.6986 5.3223 -5.6566 0.6114

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