GENERAL INFO

Title: 000083705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Si 1 S 2
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 NOp

JOB |

Energies

Energy Value Units
SCF Done: -1085.30974039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0006 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2160 -39.0558 -39.0558 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1085.30974039 Eh
Zero-point correction 0.003282 Eh
Thermal correction to Energy 0.007463 Eh
Thermal correction to Enthalpy 0.008407 Eh
Thermal correction to Gibbs Free Energy -0.022039 Eh
Sum of electronic and zero-point Energies -1085.306459 Eh
Sum of electronic and thermal Energies -1085.302277 Eh
Sum of electronic and thermal Enthalpies -1085.301333 Eh
Sum of electronic and thermal Free Energies -1085.331779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0558 -39.0558 -45.2160 0.0000 0.0000 0.0000

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