GENERAL INFO

Title: 000140360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Si 1 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: -960.876063152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3779 0.7589 -0.3644 0.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1598 -69.5703 -72.9913 0.3530 -0.0952 -2.0208

JOB |

Energies

Energy Value Units
SCF Done: -960.876064344 Eh
Zero-point correction 0.166270 Eh
Thermal correction to Energy 0.178488 Eh
Thermal correction to Enthalpy 0.179432 Eh
Thermal correction to Gibbs Free Energy 0.127284 Eh
Sum of electronic and zero-point Energies -960.709795 Eh
Sum of electronic and thermal Energies -960.697576 Eh
Sum of electronic and thermal Enthalpies -960.696632 Eh
Sum of electronic and thermal Free Energies -960.748780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4544 0.8030 -0.0012 0.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3857 -68.2133 -73.9287 -0.8747 -0.0120 -0.0040

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