GENERAL INFO

Title: 000109992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 4 S 1
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: -935.066396514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5667 -1.2116 -0.0894 5.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4597 -73.5302 -80.6886 -5.0199 0.6010 0.8243

JOB |

Energies

Energy Value Units
SCF Done: -935.066407343 Eh
Zero-point correction 0.199143 Eh
Thermal correction to Energy 0.214361 Eh
Thermal correction to Enthalpy 0.215306 Eh
Thermal correction to Gibbs Free Energy 0.153756 Eh
Sum of electronic and zero-point Energies -934.867265 Eh
Sum of electronic and thermal Energies -934.852046 Eh
Sum of electronic and thermal Enthalpies -934.851102 Eh
Sum of electronic and thermal Free Energies -934.912651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5841 1.1291 0.0386 5.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3641 -73.3118 -80.7184 -4.1679 -1.1849 0.5217

Report data Creative Commons License
This HTML file Creative Commons License