GENERAL INFO

Title: 000080572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 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: -1164.39722719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4772 -4.2546 0.0005 4.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1164 -65.8418 -67.8593 6.5070 -0.0009 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1164.39723703 Eh
Zero-point correction 0.092319 Eh
Thermal correction to Energy 0.101431 Eh
Thermal correction to Enthalpy 0.102375 Eh
Thermal correction to Gibbs Free Energy 0.057067 Eh
Sum of electronic and zero-point Energies -1164.304918 Eh
Sum of electronic and thermal Energies -1164.295806 Eh
Sum of electronic and thermal Enthalpies -1164.294862 Eh
Sum of electronic and thermal Free Energies -1164.340170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1876 4.2772 0.0005 4.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3908 -65.4069 -67.8592 8.3455 0.0011 -0.0007

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