GENERAL INFO

Title: 000229587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O6S2
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: -1561.70757974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0042 -1.4845 1.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1590 -117.5042 -122.9505 -45.9605 -0.1333 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1561.70756372 Eh
Zero-point correction 0.263277 Eh
Thermal correction to Energy 0.285680 Eh
Thermal correction to Enthalpy 0.286624 Eh
Thermal correction to Gibbs Free Energy 0.204802 Eh
Sum of electronic and zero-point Energies -1561.444286 Eh
Sum of electronic and thermal Energies -1561.421884 Eh
Sum of electronic and thermal Enthalpies -1561.420940 Eh
Sum of electronic and thermal Free Energies -1561.502761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0002 -1.4845 1.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2426 -116.4216 -122.7186 -46.2805 -0.0197 0.0033

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