GENERAL INFO

Title: 000067816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 12 O 2 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: -1935.40804658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5961 -0.3436 0.2207 2.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4575 -122.8449 -122.4878 -1.6594 0.1135 0.3994

JOB |

Energies

Energy Value Units
SCF Done: -1935.40802042 Eh
Zero-point correction 0.064364 Eh
Thermal correction to Energy 0.085421 Eh
Thermal correction to Enthalpy 0.086365 Eh
Thermal correction to Gibbs Free Energy 0.012783 Eh
Sum of electronic and zero-point Energies -1935.343656 Eh
Sum of electronic and thermal Energies -1935.322600 Eh
Sum of electronic and thermal Enthalpies -1935.321655 Eh
Sum of electronic and thermal Free Energies -1935.395237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5968 0.3351 -0.2278 2.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5965 -122.7175 -122.6351 1.6196 -0.2132 0.4009

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