GENERAL INFO

Title: 000024548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 2 O 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: -672.552416777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.3845 -2.6786 2.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8437 -31.9293 -25.8669 0.0005 -0.0002 0.4904

JOB |

Energies

Energy Value Units
SCF Done: -672.552402074 Eh
Zero-point correction 0.006805 Eh
Thermal correction to Energy 0.011410 Eh
Thermal correction to Enthalpy 0.012354 Eh
Thermal correction to Gibbs Free Energy -0.021081 Eh
Sum of electronic and zero-point Energies -672.545597 Eh
Sum of electronic and thermal Energies -672.540992 Eh
Sum of electronic and thermal Enthalpies -672.540048 Eh
Sum of electronic and thermal Free Energies -672.573483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.6057 2.6374 2.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8438 -31.7998 -26.5177 0.0003 -0.0003 0.9394

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