GENERAL INFO

Title: 000178346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104677
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: -2065.39055173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7417 -3.6647 -0.0467 5.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7667 -136.9969 -154.8520 -4.6735 -4.5029 -2.7772

JOB |

Energies

Energy Value Units
SCF Done: -2065.39051785 Eh
Zero-point correction 0.254338 Eh
Thermal correction to Energy 0.274325 Eh
Thermal correction to Enthalpy 0.275269 Eh
Thermal correction to Gibbs Free Energy 0.202191 Eh
Sum of electronic and zero-point Energies -2065.136180 Eh
Sum of electronic and thermal Energies -2065.116193 Eh
Sum of electronic and thermal Enthalpies -2065.115249 Eh
Sum of electronic and thermal Free Energies -2065.188327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5206 -2.3198 0.2439 5.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6751 -135.4017 -155.0680 3.1589 -4.0337 0.5335

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