GENERAL INFO

Title: 000290487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Cl3O2S
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: -2543.63553713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0607 1.0895 2.6342 3.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0872 -153.8081 -153.5727 -13.3014 3.4584 -2.9775

JOB |

Energies

Energy Value Units
SCF Done: -2543.63555067 Eh
Zero-point correction 0.225613 Eh
Thermal correction to Energy 0.246078 Eh
Thermal correction to Enthalpy 0.247022 Eh
Thermal correction to Gibbs Free Energy 0.172891 Eh
Sum of electronic and zero-point Energies -2543.409938 Eh
Sum of electronic and thermal Energies -2543.389473 Eh
Sum of electronic and thermal Enthalpies -2543.388529 Eh
Sum of electronic and thermal Free Energies -2543.462660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0760 -0.0885 -2.8436 3.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8773 -148.9491 -157.0472 10.6112 -2.3517 1.5711

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