GENERAL INFO

Title: 000101207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 22 Si 2 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: -1692.30120069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 -0.0130 -0.0217 0.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5139 -112.0331 -108.5012 7.8474 -0.4333 0.0395

JOB |

Energies

Energy Value Units
SCF Done: -1692.30121865 Eh
Zero-point correction 0.280153 Eh
Thermal correction to Energy 0.302479 Eh
Thermal correction to Enthalpy 0.303424 Eh
Thermal correction to Gibbs Free Energy 0.225199 Eh
Sum of electronic and zero-point Energies -1692.021066 Eh
Sum of electronic and thermal Energies -1691.998739 Eh
Sum of electronic and thermal Enthalpies -1691.997795 Eh
Sum of electronic and thermal Free Energies -1692.076019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 0.0112 -0.0223 0.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7228 -111.8134 -108.5100 8.1982 -0.2620 0.1532

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