GENERAL INFO

Title: 000229591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H32O6S2
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: -1836.47869906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 -0.8983 -0.0023 0.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3238 -137.1435 -176.2629 -0.0169 -23.1775 -0.0760

JOB |

Energies

Energy Value Units
SCF Done: -1836.47857880 Eh
Zero-point correction 0.458179 Eh
Thermal correction to Energy 0.489770 Eh
Thermal correction to Enthalpy 0.490714 Eh
Thermal correction to Gibbs Free Energy 0.392116 Eh
Sum of electronic and zero-point Energies -1836.020400 Eh
Sum of electronic and thermal Energies -1835.988809 Eh
Sum of electronic and thermal Enthalpies -1835.987865 Eh
Sum of electronic and thermal Free Energies -1836.086463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8988 0.0072 -0.0049 0.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2110 -161.6171 -173.9731 -0.0056 0.0074 -23.8920

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