GENERAL INFO

Title: 000268443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O11P2
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: -1930.91686941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0017 4.1777 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0938 -160.3801 -150.3529 -40.5892 -0.0152 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1930.91686388 Eh
Zero-point correction 0.252418 Eh
Thermal correction to Energy 0.277076 Eh
Thermal correction to Enthalpy 0.278020 Eh
Thermal correction to Gibbs Free Energy 0.195514 Eh
Sum of electronic and zero-point Energies -1930.664446 Eh
Sum of electronic and thermal Energies -1930.639788 Eh
Sum of electronic and thermal Enthalpies -1930.638844 Eh
Sum of electronic and thermal Free Energies -1930.721350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0007 -4.1777 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5373 -159.9366 -152.4595 40.5774 -0.0086 -0.0011

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