GENERAL INFO

Title: 000272495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17Cl2NO3S
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: -2102.75290272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4191 -3.3090 1.5400 5.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7112 -151.8878 -140.0830 0.5479 -6.2866 -1.3938

JOB |

Energies

Energy Value Units
SCF Done: -2102.75288795 Eh
Zero-point correction 0.276043 Eh
Thermal correction to Energy 0.299384 Eh
Thermal correction to Enthalpy 0.300328 Eh
Thermal correction to Gibbs Free Energy 0.219752 Eh
Sum of electronic and zero-point Energies -2102.476845 Eh
Sum of electronic and thermal Energies -2102.453504 Eh
Sum of electronic and thermal Enthalpies -2102.452560 Eh
Sum of electronic and thermal Free Energies -2102.533136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2092 -3.5047 -1.5599 5.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8022 -152.4201 -139.3035 2.1337 -5.6645 0.5919

Report data Creative Commons License
This HTML file Creative Commons License