GENERAL INFO

Title: 000009526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 F 3 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: -1000.38340150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8579 2.1253 0.1715 2.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6802 -63.0116 -64.0845 -3.8832 -0.1345 0.0737

JOB |

Energies

Energy Value Units
SCF Done: -1000.38342243 Eh
Zero-point correction 0.059145 Eh
Thermal correction to Energy 0.069430 Eh
Thermal correction to Enthalpy 0.070374 Eh
Thermal correction to Gibbs Free Energy 0.021867 Eh
Sum of electronic and zero-point Energies -1000.324277 Eh
Sum of electronic and thermal Energies -1000.313992 Eh
Sum of electronic and thermal Enthalpies -1000.313048 Eh
Sum of electronic and thermal Free Energies -1000.361556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7479 -2.2227 0.0380 2.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2511 -62.2852 -64.0878 -4.7127 -0.1009 -0.0305

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