GENERAL INFO

Title: 000248388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9FO3S
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: -880.599452712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0873 4.8779 1.1105 5.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5875 -65.2348 -64.7587 1.1514 10.7388 2.5781

JOB |

Energies

Energy Value Units
SCF Done: -880.599459873 Eh
Zero-point correction 0.133444 Eh
Thermal correction to Energy 0.145319 Eh
Thermal correction to Enthalpy 0.146263 Eh
Thermal correction to Gibbs Free Energy 0.092692 Eh
Sum of electronic and zero-point Energies -880.466016 Eh
Sum of electronic and thermal Energies -880.454141 Eh
Sum of electronic and thermal Enthalpies -880.453196 Eh
Sum of electronic and thermal Free Energies -880.506768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0378 -4.9743 -0.5400 5.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9024 -64.4251 -65.0892 -1.4983 -10.5371 2.7366

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