GENERAL INFO

Title: 000116409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 5 P 2 S 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: -2091.90344024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9040 -0.1247 -5.0419 5.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3288 -98.5550 -131.5637 7.5012 -3.0868 -1.1908

JOB |

Energies

Energy Value Units
SCF Done: -2091.90324643 Eh
Zero-point correction 0.230419 Eh
Thermal correction to Energy 0.253145 Eh
Thermal correction to Enthalpy 0.254089 Eh
Thermal correction to Gibbs Free Energy 0.173143 Eh
Sum of electronic and zero-point Energies -2091.672827 Eh
Sum of electronic and thermal Energies -2091.650101 Eh
Sum of electronic and thermal Enthalpies -2091.649157 Eh
Sum of electronic and thermal Free Energies -2091.730103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5864 0.8492 -5.0203 5.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2048 -105.7426 -129.0301 12.0188 0.1569 3.5234

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