GENERAL INFO

Title: 000268817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21Cl2NS2
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: -2468.12632393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3197 4.1088 -1.4577 4.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7191 -154.4091 -171.3933 2.3065 -4.8887 2.3861

JOB |

Energies

Energy Value Units
SCF Done: -2468.12639621 Eh
Zero-point correction 0.342745 Eh
Thermal correction to Energy 0.366681 Eh
Thermal correction to Enthalpy 0.367625 Eh
Thermal correction to Gibbs Free Energy 0.286522 Eh
Sum of electronic and zero-point Energies -2467.783652 Eh
Sum of electronic and thermal Energies -2467.759715 Eh
Sum of electronic and thermal Enthalpies -2467.758771 Eh
Sum of electronic and thermal Free Energies -2467.839874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3627 -3.5118 2.5774 4.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8204 -155.2529 -171.6310 -1.1996 5.0611 -2.0250

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