GENERAL INFO

Title: 000235036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137776
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: -1892.57728814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2877 0.3284 1.7002 3.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2848 -119.2003 -116.0995 1.1641 2.6861 1.0164

JOB |

Energies

Energy Value Units
SCF Done: -1892.57724742 Eh
Zero-point correction 0.168785 Eh
Thermal correction to Energy 0.184329 Eh
Thermal correction to Enthalpy 0.185273 Eh
Thermal correction to Gibbs Free Energy 0.122011 Eh
Sum of electronic and zero-point Energies -1892.408462 Eh
Sum of electronic and thermal Energies -1892.392918 Eh
Sum of electronic and thermal Enthalpies -1892.391974 Eh
Sum of electronic and thermal Free Energies -1892.455237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3185 -1.3423 -0.9964 3.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3293 -116.7395 -118.1528 -1.3416 -1.6509 1.9398

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