GENERAL INFO

Title: 000293342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16Cl2N2O2S
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: -2310.21677633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8310 -4.7360 -0.8735 4.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3885 -176.4468 -172.7124 5.4647 8.7171 6.7887

JOB |

Energies

Energy Value Units
SCF Done: -2310.21672165 Eh
Zero-point correction 0.307469 Eh
Thermal correction to Energy 0.332195 Eh
Thermal correction to Enthalpy 0.333139 Eh
Thermal correction to Gibbs Free Energy 0.247717 Eh
Sum of electronic and zero-point Energies -2309.909253 Eh
Sum of electronic and thermal Energies -2309.884527 Eh
Sum of electronic and thermal Enthalpies -2309.883583 Eh
Sum of electronic and thermal Free Energies -2309.969005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4523 -4.2198 1.9902 4.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5789 -180.3137 -169.0603 -1.7198 8.4230 -6.0367

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