GENERAL INFO

Title: 000140295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72835
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: -1077.44420055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9165 -0.6600 1.1895 1.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5537 -91.8501 -85.9829 -0.8095 1.2438 -3.3813

JOB |

Energies

Energy Value Units
SCF Done: -1077.44413636 Eh
Zero-point correction 0.227630 Eh
Thermal correction to Energy 0.243329 Eh
Thermal correction to Enthalpy 0.244274 Eh
Thermal correction to Gibbs Free Energy 0.182170 Eh
Sum of electronic and zero-point Energies -1077.216506 Eh
Sum of electronic and thermal Energies -1077.200807 Eh
Sum of electronic and thermal Enthalpies -1077.199863 Eh
Sum of electronic and thermal Free Energies -1077.261966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9625 1.3283 0.0397 1.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3493 -84.3445 -93.3766 0.7312 -0.1818 -0.1884

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