GENERAL INFO

Title: 000234806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O5S2
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: -1408.06317393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1954 -1.1673 -1.8146 3.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0831 -81.4252 -102.1428 -3.1747 -24.2976 -2.2746

JOB |

Energies

Energy Value Units
SCF Done: -1408.06311142 Eh
Zero-point correction 0.203351 Eh
Thermal correction to Energy 0.220586 Eh
Thermal correction to Enthalpy 0.221530 Eh
Thermal correction to Gibbs Free Energy 0.158324 Eh
Sum of electronic and zero-point Energies -1407.859760 Eh
Sum of electronic and thermal Energies -1407.842526 Eh
Sum of electronic and thermal Enthalpies -1407.841581 Eh
Sum of electronic and thermal Free Energies -1407.904788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0752 -1.2684 1.8866 3.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9073 -81.6854 -98.1780 5.3417 -23.5156 3.1135

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