GENERAL INFO

Title: 000112772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 5 S 1
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: -1245.71134929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9670 -7.6747 -1.1400 8.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8310 -121.9505 -125.7098 33.1456 6.1123 -0.1682

JOB |

Energies

Energy Value Units
SCF Done: -1245.71127804 Eh
Zero-point correction 0.371259 Eh
Thermal correction to Energy 0.394078 Eh
Thermal correction to Enthalpy 0.395022 Eh
Thermal correction to Gibbs Free Energy 0.314116 Eh
Sum of electronic and zero-point Energies -1245.340019 Eh
Sum of electronic and thermal Energies -1245.317200 Eh
Sum of electronic and thermal Enthalpies -1245.316256 Eh
Sum of electronic and thermal Free Energies -1245.397162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8704 7.8064 -0.1362 8.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9452 -119.8850 -125.5700 33.0786 -1.5594 -0.0001

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