GENERAL INFO

Title: 000163196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -2187.00974790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3060 -1.7459 -1.0545 2.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7188 -142.2744 -146.8745 5.3048 4.2738 5.5919

JOB |

Energies

Energy Value Units
SCF Done: -2187.00974152 Eh
Zero-point correction 0.093056 Eh
Thermal correction to Energy 0.117112 Eh
Thermal correction to Enthalpy 0.118056 Eh
Thermal correction to Gibbs Free Energy 0.041240 Eh
Sum of electronic and zero-point Energies -2186.916686 Eh
Sum of electronic and thermal Energies -2186.892630 Eh
Sum of electronic and thermal Enthalpies -2186.891686 Eh
Sum of electronic and thermal Free Energies -2186.968501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2258 1.7890 -1.0010 2.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0445 -142.0516 -147.7676 5.6858 -4.1969 -5.0061

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