GENERAL INFO

Title: 000232951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl2N3O2S
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: -2248.94615806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5358 0.7942 4.9140 5.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4014 -166.1346 -165.5896 25.3723 -1.6422 -7.7204

JOB |

Energies

Energy Value Units
SCF Done: -2248.94622500 Eh
Zero-point correction 0.263472 Eh
Thermal correction to Energy 0.285579 Eh
Thermal correction to Enthalpy 0.286523 Eh
Thermal correction to Gibbs Free Energy 0.208682 Eh
Sum of electronic and zero-point Energies -2248.682753 Eh
Sum of electronic and thermal Energies -2248.660646 Eh
Sum of electronic and thermal Enthalpies -2248.659702 Eh
Sum of electronic and thermal Free Energies -2248.737543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7351 0.7724 -4.8093 5.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1915 -157.2339 -165.1867 -26.2146 3.1039 9.7317

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