GENERAL INFO

Title: 000247662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O4S
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: -932.687968491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8810 0.0000 -0.0001 6.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4831 -73.8621 -75.9879 0.0000 -0.0001 1.0611

JOB |

Energies

Energy Value Units
SCF Done: -932.687954258 Eh
Zero-point correction 0.160475 Eh
Thermal correction to Energy 0.171213 Eh
Thermal correction to Enthalpy 0.172158 Eh
Thermal correction to Gibbs Free Energy 0.124109 Eh
Sum of electronic and zero-point Energies -932.527479 Eh
Sum of electronic and thermal Energies -932.516741 Eh
Sum of electronic and thermal Enthalpies -932.515797 Eh
Sum of electronic and thermal Free Energies -932.563845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8811 0.0000 0.0000 6.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5669 -73.9717 -75.8785 0.0000 0.0000 1.1604

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