GENERAL INFO

Title: 000229590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141474
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: -1836.48688269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 1.1204 0.0033 1.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5411 -139.8673 -176.7218 -0.0388 21.4809 0.0615

JOB |

Energies

Energy Value Units
SCF Done: -1836.48653876 Eh
Zero-point correction 0.454493 Eh
Thermal correction to Energy 0.486089 Eh
Thermal correction to Enthalpy 0.487033 Eh
Thermal correction to Gibbs Free Energy 0.391869 Eh
Sum of electronic and zero-point Energies -1836.032045 Eh
Sum of electronic and thermal Energies -1836.000449 Eh
Sum of electronic and thermal Enthalpies -1835.999505 Eh
Sum of electronic and thermal Free Energies -1836.094670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -1.1202 0.0010 1.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6858 -139.8337 -169.5871 -0.0348 -23.2416 -0.0236

Report data Creative Commons License
This HTML file Creative Commons License