GENERAL INFO

Title: 000249586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl3NS
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: -2600.83285304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6745 -1.5526 -2.3941 3.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0081 -179.8001 -179.0481 4.8514 7.6400 -4.7585

JOB |

Energies

Energy Value Units
SCF Done: -2600.83282745 Eh
Zero-point correction 0.254475 Eh
Thermal correction to Energy 0.277526 Eh
Thermal correction to Enthalpy 0.278470 Eh
Thermal correction to Gibbs Free Energy 0.198530 Eh
Sum of electronic and zero-point Energies -2600.578352 Eh
Sum of electronic and thermal Energies -2600.555302 Eh
Sum of electronic and thermal Enthalpies -2600.554358 Eh
Sum of electronic and thermal Free Energies -2600.634297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8147 0.0964 -2.7136 3.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1303 -176.9166 -181.3864 0.3886 -10.0126 0.5791

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