GENERAL INFO

Title: 000076553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 F 11 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: -1949.44090149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0331 -0.9315 2.3235 2.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0301 -133.6856 -126.2110 3.8029 -9.4052 -1.5591

JOB |

Energies

Energy Value Units
SCF Done: -1949.44086473 Eh
Zero-point correction 0.081848 Eh
Thermal correction to Energy 0.103255 Eh
Thermal correction to Enthalpy 0.104199 Eh
Thermal correction to Gibbs Free Energy 0.031417 Eh
Sum of electronic and zero-point Energies -1949.359017 Eh
Sum of electronic and thermal Energies -1949.337610 Eh
Sum of electronic and thermal Enthalpies -1949.336666 Eh
Sum of electronic and thermal Free Energies -1949.409448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0621 1.2168 2.1872 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2599 -132.7580 -126.7539 4.9685 8.5299 2.8077

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