GENERAL INFO

Title: 000244233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2OS
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: -1971.08003970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5147 0.6370 -0.4590 0.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7928 -131.1693 -134.2488 -1.2945 0.0857 -6.8632

JOB |

Energies

Energy Value Units
SCF Done: -1971.07999440 Eh
Zero-point correction 0.225031 Eh
Thermal correction to Energy 0.243252 Eh
Thermal correction to Enthalpy 0.244196 Eh
Thermal correction to Gibbs Free Energy 0.173959 Eh
Sum of electronic and zero-point Energies -1970.854964 Eh
Sum of electronic and thermal Energies -1970.836743 Eh
Sum of electronic and thermal Enthalpies -1970.835799 Eh
Sum of electronic and thermal Free Energies -1970.906035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5101 -0.5032 -0.6072 0.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8713 -134.5960 -130.7611 -1.3376 -0.5001 6.7920

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