GENERAL INFO

Title: 000032785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 6
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: -715.959861908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0766 4.8851 -3.6042 6.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0572 -74.0166 -69.7331 0.0198 0.0776 1.9822

JOB |

Energies

Energy Value Units
SCF Done: -715.959849496 Eh
Zero-point correction 0.118949 Eh
Thermal correction to Energy 0.130357 Eh
Thermal correction to Enthalpy 0.131301 Eh
Thermal correction to Gibbs Free Energy 0.078957 Eh
Sum of electronic and zero-point Energies -715.840900 Eh
Sum of electronic and thermal Energies -715.829492 Eh
Sum of electronic and thermal Enthalpies -715.828548 Eh
Sum of electronic and thermal Free Energies -715.880892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1149 -3.9439 -4.6146 6.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0581 -72.5080 -71.3395 -0.0775 -0.1319 -2.6980

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