GENERAL INFO

Title: 000220000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N2O6P
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: -1363.28018822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0103 2.8137 2.0403 3.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1311 -141.6698 -119.4023 0.5189 -1.4964 5.2551

JOB |

Energies

Energy Value Units
SCF Done: -1363.28021749 Eh
Zero-point correction 0.198303 Eh
Thermal correction to Energy 0.216908 Eh
Thermal correction to Enthalpy 0.217852 Eh
Thermal correction to Gibbs Free Energy 0.148099 Eh
Sum of electronic and zero-point Energies -1363.081914 Eh
Sum of electronic and thermal Energies -1363.063309 Eh
Sum of electronic and thermal Enthalpies -1363.062365 Eh
Sum of electronic and thermal Free Energies -1363.132118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 2.9210 1.8832 3.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1794 -141.6083 -120.0315 0.0219 -0.0245 6.2119

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