GENERAL INFO

Title: 000178345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 2 N 1 S 1
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: -2065.38945533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5302 -2.3126 -0.1936 2.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7223 -136.2354 -155.9194 -8.0378 -6.7739 -1.6696

JOB |

Energies

Energy Value Units
SCF Done: -2065.38942263 Eh
Zero-point correction 0.254305 Eh
Thermal correction to Energy 0.274268 Eh
Thermal correction to Enthalpy 0.275212 Eh
Thermal correction to Gibbs Free Energy 0.202837 Eh
Sum of electronic and zero-point Energies -2065.135118 Eh
Sum of electronic and thermal Energies -2065.115154 Eh
Sum of electronic and thermal Enthalpies -2065.114210 Eh
Sum of electronic and thermal Free Energies -2065.186585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4083 2.3183 -0.3553 2.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8469 -138.1450 -155.0421 8.2910 2.5703 -6.5278

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