GENERAL INFO

Title: 000249985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Cl3S
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: -2200.69025921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8364 0.3859 0.2014 3.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2266 -105.2899 -119.5866 -1.6508 -3.9406 -2.7537

JOB |

Energies

Energy Value Units
SCF Done: -2200.69023763 Eh
Zero-point correction 0.144299 Eh
Thermal correction to Energy 0.158221 Eh
Thermal correction to Enthalpy 0.159165 Eh
Thermal correction to Gibbs Free Energy 0.101044 Eh
Sum of electronic and zero-point Energies -2200.545938 Eh
Sum of electronic and thermal Energies -2200.532016 Eh
Sum of electronic and thermal Enthalpies -2200.531072 Eh
Sum of electronic and thermal Free Energies -2200.589194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8467 0.2991 0.1499 3.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9433 -104.9921 -119.6303 -0.8548 -3.7471 -1.9948

Report data Creative Commons License
This HTML file Creative Commons License