GENERAL INFO

Title: 000136857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -767.023527115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3475 0.0074 1.2597 4.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8201 -39.4560 -39.8432 -0.0126 -2.3338 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -767.023515348 Eh
Zero-point correction 0.074339 Eh
Thermal correction to Energy 0.080468 Eh
Thermal correction to Enthalpy 0.081413 Eh
Thermal correction to Gibbs Free Energy 0.043664 Eh
Sum of electronic and zero-point Energies -766.949177 Eh
Sum of electronic and thermal Energies -766.943047 Eh
Sum of electronic and thermal Enthalpies -766.942103 Eh
Sum of electronic and thermal Free Energies -766.979851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5262 0.0001 0.0026 4.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1581 -39.4556 -39.1357 0.0001 -0.0065 -0.0001

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