GENERAL INFO

Title: 000259713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O6S
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: -1237.73271766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2401 -6.2376 -1.6858 8.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7392 -100.3930 -110.0359 12.1728 -4.7322 -2.9383

JOB |

Energies

Energy Value Units
SCF Done: -1237.73271675 Eh
Zero-point correction 0.236073 Eh
Thermal correction to Energy 0.252887 Eh
Thermal correction to Enthalpy 0.253831 Eh
Thermal correction to Gibbs Free Energy 0.189975 Eh
Sum of electronic and zero-point Energies -1237.496644 Eh
Sum of electronic and thermal Energies -1237.479830 Eh
Sum of electronic and thermal Enthalpies -1237.478885 Eh
Sum of electronic and thermal Free Energies -1237.542741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7326 5.3920 -2.5086 8.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7752 -96.5381 -110.5504 7.5859 2.5933 2.9321

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