GENERAL INFO

Title: 000023610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 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: -1587.89116560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3597 0.3544 1.0730 1.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3815 -73.0976 -81.1493 -1.2947 -3.1242 -3.5707

JOB |

Energies

Energy Value Units
SCF Done: -1587.89113167 Eh
Zero-point correction 0.108173 Eh
Thermal correction to Energy 0.118491 Eh
Thermal correction to Enthalpy 0.119435 Eh
Thermal correction to Gibbs Free Energy 0.068429 Eh
Sum of electronic and zero-point Energies -1587.782958 Eh
Sum of electronic and thermal Energies -1587.772641 Eh
Sum of electronic and thermal Enthalpies -1587.771696 Eh
Sum of electronic and thermal Free Energies -1587.822702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3848 0.0635 -1.0973 1.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6489 -71.7385 -82.4857 -0.1884 2.7652 -0.0813

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