GENERAL INFO

Title: 000244227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl4OS
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: -2889.83707242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5561 -0.9638 1.1481 1.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7129 -166.4069 -148.3184 4.7557 0.5578 -2.1309

JOB |

Energies

Energy Value Units
SCF Done: -2889.83706345 Eh
Zero-point correction 0.205604 Eh
Thermal correction to Energy 0.226370 Eh
Thermal correction to Enthalpy 0.227314 Eh
Thermal correction to Gibbs Free Energy 0.150067 Eh
Sum of electronic and zero-point Energies -2889.631460 Eh
Sum of electronic and thermal Energies -2889.610694 Eh
Sum of electronic and thermal Enthalpies -2889.609750 Eh
Sum of electronic and thermal Free Energies -2889.686996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5023 1.0112 1.1319 1.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9218 -165.6719 -148.6608 4.7138 0.6091 2.8392

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