GENERAL INFO

Title: 000139098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 O 2 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: -1315.47589509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5891 4.5386 0.0002 7.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9645 -79.2733 -93.7267 -9.5668 0.0015 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1315.47588045 Eh
Zero-point correction 0.107740 Eh
Thermal correction to Energy 0.118506 Eh
Thermal correction to Enthalpy 0.119450 Eh
Thermal correction to Gibbs Free Energy 0.070549 Eh
Sum of electronic and zero-point Energies -1315.368141 Eh
Sum of electronic and thermal Energies -1315.357375 Eh
Sum of electronic and thermal Enthalpies -1315.356431 Eh
Sum of electronic and thermal Free Energies -1315.405332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1429 -5.0385 0.0002 7.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1378 -80.5747 -93.7268 -6.5665 -0.0011 0.0006

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