GENERAL INFO

Title: 000235028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2OS
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: -1892.58167661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7319 0.6930 1.0046 2.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7765 -121.0117 -110.2510 -1.2889 -4.3715 -0.2552

JOB |

Energies

Energy Value Units
SCF Done: -1892.58165621 Eh
Zero-point correction 0.168795 Eh
Thermal correction to Energy 0.184311 Eh
Thermal correction to Enthalpy 0.185256 Eh
Thermal correction to Gibbs Free Energy 0.122214 Eh
Sum of electronic and zero-point Energies -1892.412861 Eh
Sum of electronic and thermal Energies -1892.397345 Eh
Sum of electronic and thermal Enthalpies -1892.396401 Eh
Sum of electronic and thermal Free Energies -1892.459443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7794 1.1159 0.2761 2.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0501 -111.6501 -119.3368 3.7712 -0.1912 -3.9795

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