GENERAL INFO

Title: 000289082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClFO2S
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: -1377.80817502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1351 0.6484 0.4301 8.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1065 -82.1207 -89.1280 -1.6338 0.1466 0.8660

JOB |

Energies

Energy Value Units
SCF Done: -1377.80817272 Eh
Zero-point correction 0.114811 Eh
Thermal correction to Energy 0.127426 Eh
Thermal correction to Enthalpy 0.128370 Eh
Thermal correction to Gibbs Free Energy 0.073770 Eh
Sum of electronic and zero-point Energies -1377.693362 Eh
Sum of electronic and thermal Energies -1377.680747 Eh
Sum of electronic and thermal Enthalpies -1377.679803 Eh
Sum of electronic and thermal Free Energies -1377.734403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1244 -0.7297 -0.4959 8.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5310 -81.7637 -89.1782 3.3625 0.0118 0.7432

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