GENERAL INFO

Title: 000255250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O10S2
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: -1862.26660027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7388 1.0246 -1.2374 1.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4228 -121.3547 -151.8238 21.6717 -10.6416 5.9239

JOB |

Energies

Energy Value Units
SCF Done: -1862.26669319 Eh
Zero-point correction 0.279458 Eh
Thermal correction to Energy 0.304679 Eh
Thermal correction to Enthalpy 0.305623 Eh
Thermal correction to Gibbs Free Energy 0.224438 Eh
Sum of electronic and zero-point Energies -1861.987235 Eh
Sum of electronic and thermal Energies -1861.962014 Eh
Sum of electronic and thermal Enthalpies -1861.961070 Eh
Sum of electronic and thermal Free Energies -1862.042255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5190 -1.1413 -1.2461 1.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4282 -126.1641 -146.1199 25.8155 8.0437 -4.2792

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