GENERAL INFO

Title: 000207961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -963.249916611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9044 1.3916 0.1118 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3590 -72.5209 -75.6640 3.5179 0.4033 0.2403

JOB |

Energies

Energy Value Units
SCF Done: -963.249954642 Eh
Zero-point correction 0.207800 Eh
Thermal correction to Energy 0.222016 Eh
Thermal correction to Enthalpy 0.222960 Eh
Thermal correction to Gibbs Free Energy 0.165518 Eh
Sum of electronic and zero-point Energies -963.042155 Eh
Sum of electronic and thermal Energies -963.027939 Eh
Sum of electronic and thermal Enthalpies -963.026995 Eh
Sum of electronic and thermal Free Energies -963.084437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9474 1.3351 0.0089 2.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8604 -72.0968 -75.6819 -3.4684 0.0450 0.0538

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