GENERAL INFO

Title: 000139535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74343
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: -1545.25610575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1174 -0.4434 -3.1321 3.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8900 -107.8938 -124.5011 2.6678 -3.1155 -2.4056

JOB |

Energies

Energy Value Units
SCF Done: -1545.25612481 Eh
Zero-point correction 0.177903 Eh
Thermal correction to Energy 0.193942 Eh
Thermal correction to Enthalpy 0.194886 Eh
Thermal correction to Gibbs Free Energy 0.131462 Eh
Sum of electronic and zero-point Energies -1545.078222 Eh
Sum of electronic and thermal Energies -1545.062183 Eh
Sum of electronic and thermal Enthalpies -1545.061238 Eh
Sum of electronic and thermal Free Energies -1545.124663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0935 0.8518 -3.0628 3.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4902 -108.8823 -122.5944 2.9179 4.0036 4.7499

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