GENERAL INFO

Title: 000139447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -925.219157319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9681 1.4962 -0.6107 1.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5212 -69.1485 -65.4593 5.0819 -2.3900 1.3448

JOB |

Energies

Energy Value Units
SCF Done: -925.219072704 Eh
Zero-point correction 0.201586 Eh
Thermal correction to Energy 0.215449 Eh
Thermal correction to Enthalpy 0.216394 Eh
Thermal correction to Gibbs Free Energy 0.159730 Eh
Sum of electronic and zero-point Energies -925.017487 Eh
Sum of electronic and thermal Energies -925.003623 Eh
Sum of electronic and thermal Enthalpies -925.002679 Eh
Sum of electronic and thermal Free Energies -925.059343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0703 1.3308 0.7952 1.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7275 -67.7390 -66.0021 -3.7984 -3.1850 -1.5031

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