GENERAL INFO

Title: 000190688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 3 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: -2428.12907657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9740 1.3029 -2.5149 5.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9734 -146.7092 -136.5774 1.5815 -25.1307 -2.7342

JOB |

Energies

Energy Value Units
SCF Done: -2428.12911792 Eh
Zero-point correction 0.182885 Eh
Thermal correction to Energy 0.201848 Eh
Thermal correction to Enthalpy 0.202793 Eh
Thermal correction to Gibbs Free Energy 0.133766 Eh
Sum of electronic and zero-point Energies -2427.946233 Eh
Sum of electronic and thermal Energies -2427.927269 Eh
Sum of electronic and thermal Enthalpies -2427.926325 Eh
Sum of electronic and thermal Free Energies -2427.995352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9679 -2.4143 1.5023 5.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9857 -143.5228 -139.9888 -12.5719 21.9536 -5.1944

Report data Creative Commons License
This HTML file Creative Commons License