GENERAL INFO

Title: 000141132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 F 4 Si 2 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: -1377.03322338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5378 -1.4369 0.7198 2.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0698 -67.3116 -59.7177 1.1986 -4.4674 1.8691

JOB |

Energies

Energy Value Units
SCF Done: -1377.03322132 Eh
Zero-point correction 0.028121 Eh
Thermal correction to Energy 0.037751 Eh
Thermal correction to Enthalpy 0.038695 Eh
Thermal correction to Gibbs Free Energy -0.008359 Eh
Sum of electronic and zero-point Energies -1377.005100 Eh
Sum of electronic and thermal Energies -1376.995470 Eh
Sum of electronic and thermal Enthalpies -1376.994526 Eh
Sum of electronic and thermal Free Energies -1377.041580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5392 0.4338 1.5463 2.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7174 -62.4057 -67.3572 -5.6964 3.8726 -0.9345

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