GENERAL INFO

Title: 000009748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 F 2 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: -983.134420920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7646 3.7744 -0.2849 6.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3077 -78.3119 -75.8942 7.7806 6.0120 -1.3820

JOB |

Energies

Energy Value Units
SCF Done: -983.134419991 Eh
Zero-point correction 0.178405 Eh
Thermal correction to Energy 0.192457 Eh
Thermal correction to Enthalpy 0.193402 Eh
Thermal correction to Gibbs Free Energy 0.134242 Eh
Sum of electronic and zero-point Energies -982.956015 Eh
Sum of electronic and thermal Energies -982.941963 Eh
Sum of electronic and thermal Enthalpies -982.941018 Eh
Sum of electronic and thermal Free Energies -983.000178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7597 -3.7713 0.4004 6.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2760 -77.7877 -76.3487 7.6377 -7.1700 1.6887

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