GENERAL INFO

Title: 000014464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 10 S 2
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: -1862.27647555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0211 1.1016 -1.1491 2.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0972 -133.0541 -129.6871 1.2682 9.1461 2.4219

JOB |

Energies

Energy Value Units
SCF Done: -1862.27635036 Eh
Zero-point correction 0.280275 Eh
Thermal correction to Energy 0.305231 Eh
Thermal correction to Enthalpy 0.306175 Eh
Thermal correction to Gibbs Free Energy 0.224784 Eh
Sum of electronic and zero-point Energies -1861.996075 Eh
Sum of electronic and thermal Energies -1861.971120 Eh
Sum of electronic and thermal Enthalpies -1861.970176 Eh
Sum of electronic and thermal Free Energies -1862.051566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1570 -1.0460 -0.9358 2.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6300 -150.1627 -131.8142 -14.2088 5.2523 11.3455

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