GENERAL INFO

Title: 000226096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O8
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: -1061.23519286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1556 5.1420 -2.4383 6.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2589 -122.7883 -113.5725 1.7411 -2.8152 -2.9744

JOB |

Energies

Energy Value Units
SCF Done: -1061.23512562 Eh
Zero-point correction 0.242963 Eh
Thermal correction to Energy 0.263087 Eh
Thermal correction to Enthalpy 0.264031 Eh
Thermal correction to Gibbs Free Energy 0.191267 Eh
Sum of electronic and zero-point Energies -1060.992163 Eh
Sum of electronic and thermal Energies -1060.972038 Eh
Sum of electronic and thermal Enthalpies -1060.971094 Eh
Sum of electronic and thermal Free Energies -1061.043858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2109 -3.4849 -2.6761 6.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0210 -116.0097 -114.2813 10.7544 2.6256 3.1730

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