GENERAL INFO

Title: 000266826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165607
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: -1564.65550722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2154 5.0237 -3.5944 6.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6805 -131.5233 -113.1768 -9.2044 -8.2775 5.9021

JOB |

Energies

Energy Value Units
SCF Done: -1564.65541623 Eh
Zero-point correction 0.217677 Eh
Thermal correction to Energy 0.233906 Eh
Thermal correction to Enthalpy 0.234850 Eh
Thermal correction to Gibbs Free Energy 0.172532 Eh
Sum of electronic and zero-point Energies -1564.437739 Eh
Sum of electronic and thermal Energies -1564.421510 Eh
Sum of electronic and thermal Enthalpies -1564.420566 Eh
Sum of electronic and thermal Free Energies -1564.482884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8034 -3.7487 5.1569 6.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8560 -124.7624 -118.0708 13.2121 2.6935 9.9518

Report data Creative Commons License
This HTML file Creative Commons License