GENERAL INFO

Title: 000228529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O4S
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: -1169.42468904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4435 5.5070 0.5651 6.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0132 -119.6598 -116.7446 22.7031 -0.6855 -0.3220

JOB |

Energies

Energy Value Units
SCF Done: -1169.42467127 Eh
Zero-point correction 0.345268 Eh
Thermal correction to Energy 0.367073 Eh
Thermal correction to Enthalpy 0.368017 Eh
Thermal correction to Gibbs Free Energy 0.288359 Eh
Sum of electronic and zero-point Energies -1169.079403 Eh
Sum of electronic and thermal Energies -1169.057598 Eh
Sum of electronic and thermal Enthalpies -1169.056654 Eh
Sum of electronic and thermal Free Energies -1169.136312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4911 3.7648 -4.0176 6.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0643 -117.7116 -118.3282 12.9230 -18.2870 1.2388

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