GENERAL INFO

Title: 000268447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8NO6P
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: -1003.62199702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5804 -7.4486 -1.1524 7.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6032 -79.4699 -80.2660 1.5798 0.2332 0.0528

JOB |

Energies

Energy Value Units
SCF Done: -1003.62201105 Eh
Zero-point correction 0.136903 Eh
Thermal correction to Energy 0.149984 Eh
Thermal correction to Enthalpy 0.150928 Eh
Thermal correction to Gibbs Free Energy 0.097060 Eh
Sum of electronic and zero-point Energies -1003.485109 Eh
Sum of electronic and thermal Energies -1003.472027 Eh
Sum of electronic and thermal Enthalpies -1003.471083 Eh
Sum of electronic and thermal Free Energies -1003.524951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1371 7.6172 0.0259 7.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1381 -80.7293 -80.2636 0.6723 -0.0388 0.0144

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