GENERAL INFO

Title: 000216475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22O7P2S
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: -1961.90357909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7066 0.8277 -1.0130 4.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8977 -144.5627 -140.3064 -3.3677 9.7960 7.0594

JOB |

Energies

Energy Value Units
SCF Done: -1961.90350908 Eh
Zero-point correction 0.317793 Eh
Thermal correction to Energy 0.343214 Eh
Thermal correction to Enthalpy 0.344158 Eh
Thermal correction to Gibbs Free Energy 0.262826 Eh
Sum of electronic and zero-point Energies -1961.585717 Eh
Sum of electronic and thermal Energies -1961.560295 Eh
Sum of electronic and thermal Enthalpies -1961.559351 Eh
Sum of electronic and thermal Free Energies -1961.640683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5117 -1.5478 -1.0610 4.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8372 -145.9237 -139.8864 -2.0762 -8.0466 -8.0200

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