GENERAL INFO

Title: 000290572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182533
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: -1377.80761155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7328 -0.9033 0.3743 7.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4748 -82.0154 -89.1304 -2.9948 -0.0208 0.9088

JOB |

Energies

Energy Value Units
SCF Done: -1377.80763971 Eh
Zero-point correction 0.114787 Eh
Thermal correction to Energy 0.126498 Eh
Thermal correction to Enthalpy 0.127442 Eh
Thermal correction to Gibbs Free Energy 0.076233 Eh
Sum of electronic and zero-point Energies -1377.692853 Eh
Sum of electronic and thermal Energies -1377.681142 Eh
Sum of electronic and thermal Enthalpies -1377.680197 Eh
Sum of electronic and thermal Free Energies -1377.731407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6034 1.6515 -0.4613 7.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8215 -82.8731 -89.1717 3.3000 0.2332 0.7693

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