GENERAL INFO

Title: 000080943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 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: -1432.02079475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9402 2.1327 -0.0225 2.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3236 -105.2100 -110.3642 -7.0611 -0.0762 0.0262

JOB |

Energies

Energy Value Units
SCF Done: -1432.02083161 Eh
Zero-point correction 0.158209 Eh
Thermal correction to Energy 0.170683 Eh
Thermal correction to Enthalpy 0.171627 Eh
Thermal correction to Gibbs Free Energy 0.118484 Eh
Sum of electronic and zero-point Energies -1431.862623 Eh
Sum of electronic and thermal Energies -1431.850149 Eh
Sum of electronic and thermal Enthalpies -1431.849205 Eh
Sum of electronic and thermal Free Energies -1431.902348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8405 -2.2192 0.0014 2.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5676 -105.3439 -110.3642 -8.0968 0.0032 0.0040

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