GENERAL INFO

Title: 000295228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO2S
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: -1564.65621905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4129 5.9741 -2.6728 6.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0435 -126.8368 -112.4537 -17.5339 3.8463 1.6953

JOB |

Energies

Energy Value Units
SCF Done: -1564.65615402 Eh
Zero-point correction 0.217815 Eh
Thermal correction to Energy 0.235557 Eh
Thermal correction to Enthalpy 0.236501 Eh
Thermal correction to Gibbs Free Energy 0.169580 Eh
Sum of electronic and zero-point Energies -1564.438339 Eh
Sum of electronic and thermal Energies -1564.420597 Eh
Sum of electronic and thermal Enthalpies -1564.419653 Eh
Sum of electronic and thermal Free Energies -1564.486574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0677 5.9145 2.8326 6.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0325 -122.6719 -112.5737 18.1132 5.4997 -1.6306

Report data Creative Commons License
This HTML file Creative Commons License