GENERAL INFO

Title: 000020295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 O 3 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: -1314.61744748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0497 -1.6394 0.3652 1.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4282 -74.5350 -76.2645 1.5751 0.0363 6.3241

JOB |

Energies

Energy Value Units
SCF Done: -1314.61741499 Eh
Zero-point correction 0.098322 Eh
Thermal correction to Energy 0.109740 Eh
Thermal correction to Enthalpy 0.110684 Eh
Thermal correction to Gibbs Free Energy 0.059318 Eh
Sum of electronic and zero-point Energies -1314.519093 Eh
Sum of electronic and thermal Energies -1314.507675 Eh
Sum of electronic and thermal Enthalpies -1314.506731 Eh
Sum of electronic and thermal Free Energies -1314.558097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0762 1.6590 0.1048 1.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2421 -75.4511 -74.9352 1.6842 -1.2691 -5.9420

Report data Creative Commons License
This HTML file Creative Commons License