GENERAL INFO

Title: 000140813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73842
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: -1315.47987669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2222 -2.9150 0.0001 5.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9352 -84.4940 -93.9042 11.9721 0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1315.47986160 Eh
Zero-point correction 0.107543 Eh
Thermal correction to Energy 0.118230 Eh
Thermal correction to Enthalpy 0.119174 Eh
Thermal correction to Gibbs Free Energy 0.070512 Eh
Sum of electronic and zero-point Energies -1315.372319 Eh
Sum of electronic and thermal Energies -1315.361631 Eh
Sum of electronic and thermal Enthalpies -1315.360687 Eh
Sum of electronic and thermal Free Energies -1315.409350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1372 3.0617 0.0001 5.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1907 -66.5600 -93.9037 -1.1712 -0.0002 0.0011

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