GENERAL INFO

Title: 000068029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -826.118741453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6693 3.6006 -2.2853 5.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3639 -49.0066 -48.9911 -5.7864 2.1499 -1.4242

JOB |

Energies

Energy Value Units
SCF Done: -826.118717915 Eh
Zero-point correction 0.065974 Eh
Thermal correction to Energy 0.074426 Eh
Thermal correction to Enthalpy 0.075371 Eh
Thermal correction to Gibbs Free Energy 0.031725 Eh
Sum of electronic and zero-point Energies -826.052744 Eh
Sum of electronic and thermal Energies -826.044291 Eh
Sum of electronic and thermal Enthalpies -826.043347 Eh
Sum of electronic and thermal Free Energies -826.086993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7426 -4.1204 -0.8160 5.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3669 -48.2634 -50.0302 -6.6025 0.2855 1.3745

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