GENERAL INFO

Title: 000084516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 1 O 6 P 1
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: -1078.55168133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6236 2.4061 -0.8263 5.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7514 -89.6045 -81.6993 -11.2144 4.2163 5.0431

JOB |

Energies

Energy Value Units
SCF Done: -1078.55164480 Eh
Zero-point correction 0.124890 Eh
Thermal correction to Energy 0.139011 Eh
Thermal correction to Enthalpy 0.139955 Eh
Thermal correction to Gibbs Free Energy 0.081869 Eh
Sum of electronic and zero-point Energies -1078.426754 Eh
Sum of electronic and thermal Energies -1078.412634 Eh
Sum of electronic and thermal Enthalpies -1078.411690 Eh
Sum of electronic and thermal Free Energies -1078.469776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5946 2.5848 -0.2261 5.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3914 -91.6174 -79.7038 -12.8556 0.8369 2.2340

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