GENERAL INFO

Title: 000240837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O6S2
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: -1797.21476583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 -0.0092 -0.5355 0.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0835 -173.3454 -161.0568 -39.4000 0.2808 0.1443

JOB |

Energies

Energy Value Units
SCF Done: -1797.21476959 Eh
Zero-point correction 0.430594 Eh
Thermal correction to Energy 0.459773 Eh
Thermal correction to Enthalpy 0.460718 Eh
Thermal correction to Gibbs Free Energy 0.362724 Eh
Sum of electronic and zero-point Energies -1796.784175 Eh
Sum of electronic and thermal Energies -1796.754996 Eh
Sum of electronic and thermal Enthalpies -1796.754052 Eh
Sum of electronic and thermal Free Energies -1796.852045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 0.0021 0.5356 0.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2343 -172.1962 -161.0984 40.5676 0.1887 -0.0369

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