GENERAL INFO

Title: 000225084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O8S
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: -1506.82109830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1697 -2.2539 1.3535 3.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8093 -159.8306 -140.9295 -0.8945 -2.1083 4.7887

JOB |

Energies

Energy Value Units
SCF Done: -1506.82115830 Eh
Zero-point correction 0.346357 Eh
Thermal correction to Energy 0.370444 Eh
Thermal correction to Enthalpy 0.371388 Eh
Thermal correction to Gibbs Free Energy 0.292506 Eh
Sum of electronic and zero-point Energies -1506.474801 Eh
Sum of electronic and thermal Energies -1506.450715 Eh
Sum of electronic and thermal Enthalpies -1506.449770 Eh
Sum of electronic and thermal Free Energies -1506.528652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1862 3.1198 -0.6866 3.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2221 -154.4763 -139.9586 12.5081 1.4299 -2.4335

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