GENERAL INFO

Title: 000292641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18ClFN2O4S2
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: -2499.13338685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7616 -3.3640 -0.6913 5.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.9109 -198.7850 -185.0269 30.2150 16.9792 -3.3150

JOB |

Energies

Energy Value Units
SCF Done: -2499.13341304 Eh
Zero-point correction 0.334500 Eh
Thermal correction to Energy 0.364065 Eh
Thermal correction to Enthalpy 0.365009 Eh
Thermal correction to Gibbs Free Energy 0.270340 Eh
Sum of electronic and zero-point Energies -2498.798913 Eh
Sum of electronic and thermal Energies -2498.769348 Eh
Sum of electronic and thermal Enthalpies -2498.768404 Eh
Sum of electronic and thermal Free Energies -2498.863073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8746 0.0851 3.2710 5.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6416 -184.5105 -201.5552 12.1984 -36.2142 -0.0569

Report data Creative Commons License
This HTML file Creative Commons License