GENERAL INFO

Title: 000139151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -885.972766935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1229 -1.6090 -0.1660 1.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3760 -61.5657 -61.9709 -3.4493 -0.3548 0.0902

JOB |

Energies

Energy Value Units
SCF Done: -885.972784899 Eh
Zero-point correction 0.175450 Eh
Thermal correction to Energy 0.188202 Eh
Thermal correction to Enthalpy 0.189147 Eh
Thermal correction to Gibbs Free Energy 0.135698 Eh
Sum of electronic and zero-point Energies -885.797335 Eh
Sum of electronic and thermal Energies -885.784582 Eh
Sum of electronic and thermal Enthalpies -885.783638 Eh
Sum of electronic and thermal Free Energies -885.837087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1510 1.6145 -0.0217 1.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4682 -61.2405 -61.9834 -3.3727 0.0019 -0.0326

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