GENERAL INFO

Title: 000067725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1973.46029746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6093 -0.3885 0.3888 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3373 -128.6089 -130.1066 0.6417 -0.3734 -0.3069

JOB |

Energies

Energy Value Units
SCF Done: -1973.46028134 Eh
Zero-point correction 0.071241 Eh
Thermal correction to Energy 0.092008 Eh
Thermal correction to Enthalpy 0.092953 Eh
Thermal correction to Gibbs Free Energy 0.022465 Eh
Sum of electronic and zero-point Energies -1973.389041 Eh
Sum of electronic and thermal Energies -1973.368273 Eh
Sum of electronic and thermal Enthalpies -1973.367329 Eh
Sum of electronic and thermal Free Energies -1973.437816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6068 -0.3878 0.3999 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8725 -128.7099 -130.0198 0.6491 -0.3276 -0.4449

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