GENERAL INFO

Title: 000284320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClO2S
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: -1546.27568164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2648 -1.7714 0.4785 9.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9003 -106.7230 -128.9080 -7.2804 2.0608 0.9629

JOB |

Energies

Energy Value Units
SCF Done: -1546.27568168 Eh
Zero-point correction 0.188769 Eh
Thermal correction to Energy 0.203964 Eh
Thermal correction to Enthalpy 0.204908 Eh
Thermal correction to Gibbs Free Energy 0.145096 Eh
Sum of electronic and zero-point Energies -1546.086913 Eh
Sum of electronic and thermal Energies -1546.071717 Eh
Sum of electronic and thermal Enthalpies -1546.070773 Eh
Sum of electronic and thermal Free Energies -1546.130586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3191 1.5350 -0.0113 9.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5124 -106.2113 -128.7034 4.8054 -0.4704 0.9122

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