GENERAL INFO

Title: 000122874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 5 N 1 O 6 P 2
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: -1190.87981390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9719 2.2046 -0.7860 3.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6110 -80.1815 -61.5216 -7.5989 -6.6751 5.7572

JOB |

Energies

Energy Value Units
SCF Done: -1190.87977993 Eh
Zero-point correction 0.080308 Eh
Thermal correction to Energy 0.092193 Eh
Thermal correction to Enthalpy 0.093138 Eh
Thermal correction to Gibbs Free Energy 0.041852 Eh
Sum of electronic and zero-point Energies -1190.799472 Eh
Sum of electronic and thermal Energies -1190.787587 Eh
Sum of electronic and thermal Enthalpies -1190.786642 Eh
Sum of electronic and thermal Free Energies -1190.837927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0141 1.5781 1.6794 3.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9525 -69.0609 -72.2924 2.9418 -9.3801 -11.3325

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