GENERAL INFO

Title: 000257537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H4Cl10S
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: -5532.85883615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.7238 2.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2131 -223.7835 -214.2488 0.0148 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5532.85883615 Eh
Zero-point correction 0.138970 Eh
Thermal correction to Energy 0.164554 Eh
Thermal correction to Enthalpy 0.165498 Eh
Thermal correction to Gibbs Free Energy 0.077312 Eh
Sum of electronic and zero-point Energies -5532.719866 Eh
Sum of electronic and thermal Energies -5532.694282 Eh
Sum of electronic and thermal Enthalpies -5532.693338 Eh
Sum of electronic and thermal Free Energies -5532.781524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.7238 2.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2132 -223.7835 -213.7241 0.0132 -0.0001 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License