GENERAL INFO

Title: 000257707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O3S
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: -857.748388646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8478 0.6555 -1.8344 2.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8027 -68.2585 -71.5684 -1.6919 -0.7959 2.0259

JOB |

Energies

Energy Value Units
SCF Done: -857.748379470 Eh
Zero-point correction 0.153107 Eh
Thermal correction to Energy 0.164707 Eh
Thermal correction to Enthalpy 0.165652 Eh
Thermal correction to Gibbs Free Energy 0.113993 Eh
Sum of electronic and zero-point Energies -857.595273 Eh
Sum of electronic and thermal Energies -857.583672 Eh
Sum of electronic and thermal Enthalpies -857.582728 Eh
Sum of electronic and thermal Free Energies -857.634386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0169 0.4383 -1.8133 2.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1196 -68.0453 -72.2930 -1.1045 -2.4941 1.9776

Report data Creative Commons License
This HTML file Creative Commons License