GENERAL INFO

Title: 000298233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188573
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: -1506.82665766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0127 -1.3246 1.7298 4.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5548 -129.9074 -143.5434 14.6093 3.3315 -4.0389

JOB |

Energies

Energy Value Units
SCF Done: -1506.82658878 Eh
Zero-point correction 0.345939 Eh
Thermal correction to Energy 0.370048 Eh
Thermal correction to Enthalpy 0.370992 Eh
Thermal correction to Gibbs Free Energy 0.292926 Eh
Sum of electronic and zero-point Energies -1506.480650 Eh
Sum of electronic and thermal Energies -1506.456541 Eh
Sum of electronic and thermal Enthalpies -1506.455597 Eh
Sum of electronic and thermal Free Energies -1506.533662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1034 -3.0809 -1.3125 4.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3206 -138.7072 -144.8613 -9.6872 2.5719 4.9726

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