GENERAL INFO

Title: 000087864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 N 1 O 1 S 1
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: -1487.29906094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4547 3.3367 3.4112 4.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9229 -114.6670 -117.3088 1.9421 0.8896 -10.2377

JOB |

Energies

Energy Value Units
SCF Done: -1487.29909577 Eh
Zero-point correction 0.174171 Eh
Thermal correction to Energy 0.187865 Eh
Thermal correction to Enthalpy 0.188809 Eh
Thermal correction to Gibbs Free Energy 0.133039 Eh
Sum of electronic and zero-point Energies -1487.124925 Eh
Sum of electronic and thermal Energies -1487.111231 Eh
Sum of electronic and thermal Enthalpies -1487.110287 Eh
Sum of electronic and thermal Free Energies -1487.166057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5448 -3.8637 2.7834 4.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2430 -116.5742 -111.5029 -2.9792 2.1598 7.8543

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