GENERAL INFO

Title: 000140932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1077.44458539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1558 1.5693 0.0806 1.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1762 -83.5602 -93.4966 7.4762 -0.0878 -0.0437

JOB |

Energies

Energy Value Units
SCF Done: -1077.44460343 Eh
Zero-point correction 0.227759 Eh
Thermal correction to Energy 0.243578 Eh
Thermal correction to Enthalpy 0.244522 Eh
Thermal correction to Gibbs Free Energy 0.184022 Eh
Sum of electronic and zero-point Energies -1077.216844 Eh
Sum of electronic and thermal Energies -1077.201026 Eh
Sum of electronic and thermal Enthalpies -1077.200082 Eh
Sum of electronic and thermal Free Energies -1077.260582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1851 1.5681 0.0033 1.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4218 -83.0962 -93.4858 -7.4417 -0.0390 -0.0054

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