GENERAL INFO

Title: 000252306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154387
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: -1546.40650336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6606 2.6515 -0.0655 3.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4715 -124.5603 -118.5897 -17.6500 -7.1933 1.8955

JOB |

Energies

Energy Value Units
SCF Done: -1546.40644225 Eh
Zero-point correction 0.189626 Eh
Thermal correction to Energy 0.204584 Eh
Thermal correction to Enthalpy 0.205528 Eh
Thermal correction to Gibbs Free Energy 0.145089 Eh
Sum of electronic and zero-point Energies -1546.216816 Eh
Sum of electronic and thermal Energies -1546.201859 Eh
Sum of electronic and thermal Enthalpies -1546.200914 Eh
Sum of electronic and thermal Free Energies -1546.261354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4674 -2.7537 0.2393 3.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6657 -122.3531 -118.6414 20.1846 5.9177 3.4219

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