GENERAL INFO

Title: 000076920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 Si 2 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: -1215.82371826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0778 2.4429 2.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5345 -82.1844 -85.7655 0.4527 -0.0235 -0.1283

JOB |

Energies

Energy Value Units
SCF Done: -1215.82364675 Eh
Zero-point correction 0.223416 Eh
Thermal correction to Energy 0.240795 Eh
Thermal correction to Enthalpy 0.241740 Eh
Thermal correction to Gibbs Free Energy 0.178404 Eh
Sum of electronic and zero-point Energies -1215.600231 Eh
Sum of electronic and thermal Energies -1215.582851 Eh
Sum of electronic and thermal Enthalpies -1215.581907 Eh
Sum of electronic and thermal Free Energies -1215.645243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 2.4445 0.0079 2.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5192 -85.4801 -82.1955 -0.0065 0.2573 -0.0054

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