GENERAL INFO

Title: 000067749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 6 O 5 S 2
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: -1845.94148932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -3.5088 0.0171 3.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6596 -103.0275 -106.7833 -0.0022 0.0032 -0.0208

JOB |

Energies

Energy Value Units
SCF Done: -1845.94148711 Eh
Zero-point correction 0.040504 Eh
Thermal correction to Energy 0.057638 Eh
Thermal correction to Enthalpy 0.058582 Eh
Thermal correction to Gibbs Free Energy -0.008331 Eh
Sum of electronic and zero-point Energies -1845.900983 Eh
Sum of electronic and thermal Energies -1845.883849 Eh
Sum of electronic and thermal Enthalpies -1845.882905 Eh
Sum of electronic and thermal Free Energies -1845.949818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.5089 -0.0102 3.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6596 -102.3784 -106.7834 -0.0001 0.0043 0.0092

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