GENERAL INFO

Title: 000139320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 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: -688.456994792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6213 -0.6732 1.6099 1.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4459 -27.6789 -28.4009 0.9940 -0.9481 0.7259

JOB |

Energies

Energy Value Units
SCF Done: -688.456983652 Eh
Zero-point correction 0.015078 Eh
Thermal correction to Energy 0.018650 Eh
Thermal correction to Enthalpy 0.019595 Eh
Thermal correction to Gibbs Free Energy -0.009977 Eh
Sum of electronic and zero-point Energies -688.441905 Eh
Sum of electronic and thermal Energies -688.438333 Eh
Sum of electronic and thermal Enthalpies -688.437389 Eh
Sum of electronic and thermal Free Energies -688.466960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5367 1.7727 0.0038 1.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4970 -28.7653 -27.1386 1.3070 0.0033 0.0125

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