GENERAL INFO

Title: 000269640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163486
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: -1564.67553235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4511 8.8781 -2.7923 10.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7905 -128.2293 -118.4585 5.9673 -7.2904 8.1965

JOB |

Energies

Energy Value Units
SCF Done: -1564.67550057 Eh
Zero-point correction 0.219692 Eh
Thermal correction to Energy 0.237229 Eh
Thermal correction to Enthalpy 0.238173 Eh
Thermal correction to Gibbs Free Energy 0.171960 Eh
Sum of electronic and zero-point Energies -1564.455809 Eh
Sum of electronic and thermal Energies -1564.438272 Eh
Sum of electronic and thermal Enthalpies -1564.437327 Eh
Sum of electronic and thermal Free Energies -1564.503540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5451 7.4032 -2.9628 10.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7163 -124.7627 -119.0938 0.6287 -5.4833 9.2910

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