GENERAL INFO

Title: 000195783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12NO5P
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: -1007.08997213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6018 -1.4616 1.6066 5.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6986 -74.5617 -79.5806 -7.0743 0.1129 5.5891

JOB |

Energies

Energy Value Units
SCF Done: -1007.08999064 Eh
Zero-point correction 0.186992 Eh
Thermal correction to Energy 0.202641 Eh
Thermal correction to Enthalpy 0.203585 Eh
Thermal correction to Gibbs Free Energy 0.142727 Eh
Sum of electronic and zero-point Energies -1006.902998 Eh
Sum of electronic and thermal Energies -1006.887350 Eh
Sum of electronic and thermal Enthalpies -1006.886406 Eh
Sum of electronic and thermal Free Energies -1006.947264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0122 -0.5117 0.7168 5.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4175 -72.9083 -80.5312 -1.1965 -4.3256 5.2268

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