GENERAL INFO

Title: 000229686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34O6S2
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: -1875.71554001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0032 1.2584 1.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8001 -176.7408 -175.3985 41.9170 -0.0629 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1875.71555056 Eh
Zero-point correction 0.486585 Eh
Thermal correction to Energy 0.519797 Eh
Thermal correction to Enthalpy 0.520742 Eh
Thermal correction to Gibbs Free Energy 0.413393 Eh
Sum of electronic and zero-point Energies -1875.228966 Eh
Sum of electronic and thermal Energies -1875.195753 Eh
Sum of electronic and thermal Enthalpies -1875.194809 Eh
Sum of electronic and thermal Free Energies -1875.302157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0014 -1.2584 1.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3183 -176.2222 -175.1663 -42.3014 -0.0146 0.0025

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