GENERAL INFO

Title: 000281248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12NO5P
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: -969.041524081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1534 3.0618 1.7130 4.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4081 -85.7688 -82.8865 -11.2454 -13.4544 -5.7884

JOB |

Energies

Energy Value Units
SCF Done: -969.041530959 Eh
Zero-point correction 0.183589 Eh
Thermal correction to Energy 0.198536 Eh
Thermal correction to Enthalpy 0.199480 Eh
Thermal correction to Gibbs Free Energy 0.139153 Eh
Sum of electronic and zero-point Energies -968.857942 Eh
Sum of electronic and thermal Energies -968.842995 Eh
Sum of electronic and thermal Enthalpies -968.842051 Eh
Sum of electronic and thermal Free Energies -968.902378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3454 3.2047 -0.8912 4.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9924 -86.0444 -81.0798 13.5347 -9.5976 4.1977

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