GENERAL INFO

Title: 000261838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O4S2
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: -2359.52535859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2537 -6.6380 4.2132 8.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4177 -136.5795 -163.2691 -16.3810 -11.8296 31.4023

JOB |

Energies

Energy Value Units
SCF Done: -2359.52538699 Eh
Zero-point correction 0.291962 Eh
Thermal correction to Energy 0.318949 Eh
Thermal correction to Enthalpy 0.319893 Eh
Thermal correction to Gibbs Free Energy 0.230433 Eh
Sum of electronic and zero-point Energies -2359.233425 Eh
Sum of electronic and thermal Energies -2359.206438 Eh
Sum of electronic and thermal Enthalpies -2359.205494 Eh
Sum of electronic and thermal Free Energies -2359.294954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0538 1.3171 6.4440 8.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1504 -164.0470 -185.6139 -22.6038 -8.7297 3.0407

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