GENERAL INFO

Title: 000024603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 F 1 O 3 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: -723.575896191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8164 -1.6256 -1.0837 2.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7349 -38.4804 -36.3685 -3.6731 -2.7893 2.2492

JOB |

Energies

Energy Value Units
SCF Done: -723.575910150 Eh
Zero-point correction 0.021054 Eh
Thermal correction to Energy 0.027159 Eh
Thermal correction to Enthalpy 0.028103 Eh
Thermal correction to Gibbs Free Energy -0.008635 Eh
Sum of electronic and zero-point Energies -723.554857 Eh
Sum of electronic and thermal Energies -723.548751 Eh
Sum of electronic and thermal Enthalpies -723.547807 Eh
Sum of electronic and thermal Free Energies -723.584545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2173 0.3554 1.4401 2.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9402 -39.9281 -37.8154 -0.9364 -3.2518 -0.8450

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