GENERAL INFO

Title: 000139534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 O 3 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: -1545.26332172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3736 -1.0174 -3.0775 3.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9661 -107.2150 -124.2818 -9.6027 -2.2760 5.9145

JOB |

Energies

Energy Value Units
SCF Done: -1545.26329688 Eh
Zero-point correction 0.177772 Eh
Thermal correction to Energy 0.193922 Eh
Thermal correction to Enthalpy 0.194867 Eh
Thermal correction to Gibbs Free Energy 0.129189 Eh
Sum of electronic and zero-point Energies -1545.085525 Eh
Sum of electronic and thermal Energies -1545.069375 Eh
Sum of electronic and thermal Enthalpies -1545.068430 Eh
Sum of electronic and thermal Free Energies -1545.134108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3754 0.7723 -3.1477 3.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0310 -106.3063 -122.7102 -11.3078 0.6182 -7.7412

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