GENERAL INFO

Title: 000222489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O4S
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: -932.895843169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4800 0.5982 1.5684 2.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2236 -69.1780 -78.9879 5.8137 -1.5095 1.3508

JOB |

Energies

Energy Value Units
SCF Done: -932.895849080 Eh
Zero-point correction 0.158366 Eh
Thermal correction to Energy 0.171507 Eh
Thermal correction to Enthalpy 0.172451 Eh
Thermal correction to Gibbs Free Energy 0.116856 Eh
Sum of electronic and zero-point Energies -932.737483 Eh
Sum of electronic and thermal Energies -932.724342 Eh
Sum of electronic and thermal Enthalpies -932.723398 Eh
Sum of electronic and thermal Free Energies -932.778993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5022 -0.6654 1.5194 2.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7841 -68.9427 -78.8863 5.9126 1.5229 -0.9156

Report data Creative Commons License
This HTML file Creative Commons License