GENERAL INFO

Title: 000233082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15Cl2NO3S
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: -2367.94166631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3249 -2.5346 -3.2141 4.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8166 -179.8420 -174.5771 10.6965 -4.8176 -15.6992

JOB |

Energies

Energy Value Units
SCF Done: -2367.94169574 Eh
Zero-point correction 0.298446 Eh
Thermal correction to Energy 0.322786 Eh
Thermal correction to Enthalpy 0.323730 Eh
Thermal correction to Gibbs Free Energy 0.242590 Eh
Sum of electronic and zero-point Energies -2367.643250 Eh
Sum of electronic and thermal Energies -2367.618910 Eh
Sum of electronic and thermal Enthalpies -2367.617966 Eh
Sum of electronic and thermal Free Energies -2367.699106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3860 2.0838 3.4993 4.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5325 -174.4639 -178.0968 -9.8832 4.6508 -15.5762

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