GENERAL INFO

Title: 000067838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 F 2 O 4 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: -1054.87402241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 -0.8390 0.1398 0.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3906 -89.5517 -75.9461 0.3703 4.9119 -1.1294

JOB |

Energies

Energy Value Units
SCF Done: -1054.87405193 Eh
Zero-point correction 0.129340 Eh
Thermal correction to Energy 0.142545 Eh
Thermal correction to Enthalpy 0.143489 Eh
Thermal correction to Gibbs Free Energy 0.088103 Eh
Sum of electronic and zero-point Energies -1054.744712 Eh
Sum of electronic and thermal Energies -1054.731507 Eh
Sum of electronic and thermal Enthalpies -1054.730563 Eh
Sum of electronic and thermal Free Energies -1054.785949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7909 0.4026 -0.1851 0.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7703 -55.6977 -75.7772 -2.7460 -0.9145 5.0193

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