GENERAL INFO

Title: Sulfuryl-fluoride_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351633
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: F2O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -748.375036464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7909 0.0158 -0.0000 0.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6890 -37.1270 -32.8099 0.0437 0.0000 0.0001

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Energies

Energy Value Units
SCF Done: -748.375036464 Eh
Zero-point correction 0.014240 Eh
Thermal correction to Energy 0.018715 Eh
Thermal correction to Enthalpy 0.019660 Eh
Thermal correction to Gibbs Free Energy -0.013716 Eh
Sum of electronic and zero-point Energies -748.360796 Eh
Sum of electronic and thermal Energies -748.356321 Eh
Sum of electronic and thermal Enthalpies -748.355377 Eh
Sum of electronic and thermal Free Energies -748.388752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7909 0.0158 -0.0000 0.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6890 -37.1270 -32.8099 0.0437 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -748.375036464 Eh

Energy Value Units
HF -748.3750365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7909 0.0158 -0.0000 0.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6890 -37.1270 -32.8099 0.0437 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -748.375036464 Eh

Energy Value Units
HF -748.3750365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7909 0.0158 -0.0000 0.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6890 -37.1270 -32.8099 0.0437 0.0000 0.0001

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -748.466790070 Eh

Energy Value Units
HF -748.4667901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0413 0.0201 -0.0000 1.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8663 -36.3738 -32.0089 0.0448 0.0000 0.0001

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