GENERAL INFO

Title: 000138328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 22 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: -1294.27695938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 1.2366 0.5578 1.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5802 -94.3408 -95.1648 0.0264 0.0177 0.6272

JOB |

Energies

Energy Value Units
SCF Done: -1294.27688224 Eh
Zero-point correction 0.275991 Eh
Thermal correction to Energy 0.295703 Eh
Thermal correction to Enthalpy 0.296648 Eh
Thermal correction to Gibbs Free Energy 0.226498 Eh
Sum of electronic and zero-point Energies -1294.000892 Eh
Sum of electronic and thermal Energies -1293.981179 Eh
Sum of electronic and thermal Enthalpies -1293.980235 Eh
Sum of electronic and thermal Free Energies -1294.050384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.3465 -0.1700 1.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5837 -93.9730 -95.4458 0.0023 0.0062 -0.2976

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