GENERAL INFO

Title: 000128426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 2 N 3 O 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: -2249.89434230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8359 4.3661 -1.3880 6.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8187 -184.9602 -165.0419 4.8564 -17.0788 1.9019

JOB |

Energies

Energy Value Units
SCF Done: -2249.89427511 Eh
Zero-point correction 0.269793 Eh
Thermal correction to Energy 0.292447 Eh
Thermal correction to Enthalpy 0.293391 Eh
Thermal correction to Gibbs Free Energy 0.213485 Eh
Sum of electronic and zero-point Energies -2249.624482 Eh
Sum of electronic and thermal Energies -2249.601828 Eh
Sum of electronic and thermal Enthalpies -2249.600884 Eh
Sum of electronic and thermal Free Energies -2249.680790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5294 3.1512 -1.9662 6.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9527 -185.9101 -163.0670 -0.8558 -16.2430 6.9690

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