GENERAL INFO

Title: 000284363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2S
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: -1547.41151648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1879 5.2292 -2.2230 5.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5631 -128.9477 -116.8895 -20.3425 5.3272 11.1524

JOB |

Energies

Energy Value Units
SCF Done: -1547.41152237 Eh
Zero-point correction 0.207982 Eh
Thermal correction to Energy 0.224782 Eh
Thermal correction to Enthalpy 0.225726 Eh
Thermal correction to Gibbs Free Energy 0.160597 Eh
Sum of electronic and zero-point Energies -1547.203541 Eh
Sum of electronic and thermal Energies -1547.186741 Eh
Sum of electronic and thermal Enthalpies -1547.185796 Eh
Sum of electronic and thermal Free Energies -1547.250925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2155 -5.6811 -0.0036 5.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6292 -131.2209 -110.8148 23.7457 2.9527 2.7601

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