GENERAL INFO

Title: 000094510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 F 2 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: -861.985128380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6146 2.2984 -2.2246 3.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6116 -48.5806 -51.8277 4.6237 0.5391 -3.1596

JOB |

Energies

Energy Value Units
SCF Done: -861.985114669 Eh
Zero-point correction 0.040110 Eh
Thermal correction to Energy 0.048705 Eh
Thermal correction to Enthalpy 0.049649 Eh
Thermal correction to Gibbs Free Energy 0.004696 Eh
Sum of electronic and zero-point Energies -861.945005 Eh
Sum of electronic and thermal Energies -861.936410 Eh
Sum of electronic and thermal Enthalpies -861.935466 Eh
Sum of electronic and thermal Free Energies -861.980418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 -0.0614 3.2203 3.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2543 -54.6306 -46.7500 0.1921 -3.1676 -0.1489

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