GENERAL INFO

Title: 000241733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO2S
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: -1564.65552596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4046 -5.5617 -0.1933 5.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6220 -130.0168 -111.2360 19.3880 -6.1783 0.7047

JOB |

Energies

Energy Value Units
SCF Done: -1564.65554948 Eh
Zero-point correction 0.218194 Eh
Thermal correction to Energy 0.235824 Eh
Thermal correction to Enthalpy 0.236768 Eh
Thermal correction to Gibbs Free Energy 0.170507 Eh
Sum of electronic and zero-point Energies -1564.437356 Eh
Sum of electronic and thermal Energies -1564.419726 Eh
Sum of electronic and thermal Enthalpies -1564.418781 Eh
Sum of electronic and thermal Free Energies -1564.485042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4215 5.3606 0.6167 5.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1892 -122.0106 -110.6337 -20.2074 3.6510 -2.0137

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