GENERAL INFO

Title: 000067734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 F 13 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: -2148.94799617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4055 0.3586 -1.6834 1.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0185 -143.2859 -140.1705 0.8760 10.7150 0.6278

JOB |

Energies

Energy Value Units
SCF Done: -2148.94801205 Eh
Zero-point correction 0.085793 Eh
Thermal correction to Energy 0.110556 Eh
Thermal correction to Enthalpy 0.111500 Eh
Thermal correction to Gibbs Free Energy 0.029774 Eh
Sum of electronic and zero-point Energies -2148.862219 Eh
Sum of electronic and thermal Energies -2148.837456 Eh
Sum of electronic and thermal Enthalpies -2148.836512 Eh
Sum of electronic and thermal Free Energies -2148.918238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3973 0.4900 1.6518 1.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2627 -143.3707 -139.9618 -0.1621 10.6152 -0.4424

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