GENERAL INFO

Title: 000084673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 1 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: -1000.37485696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5840 -1.3645 -1.9354 2.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9116 -67.9577 -73.5530 4.7771 -2.3937 -3.6588

JOB |

Energies

Energy Value Units
SCF Done: -1000.37480711 Eh
Zero-point correction 0.206643 Eh
Thermal correction to Energy 0.221688 Eh
Thermal correction to Enthalpy 0.222633 Eh
Thermal correction to Gibbs Free Energy 0.163318 Eh
Sum of electronic and zero-point Energies -1000.168164 Eh
Sum of electronic and thermal Energies -1000.153119 Eh
Sum of electronic and thermal Enthalpies -1000.152175 Eh
Sum of electronic and thermal Free Energies -1000.211490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7176 -1.2356 1.9078 2.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9923 -67.5065 -74.0449 -4.3098 -3.1975 3.2976

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