GENERAL INFO

Title: 000232950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135753
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: -2248.94509878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7163 -3.3564 3.4879 7.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1105 -154.2244 -166.0081 12.9554 -3.9052 8.2904

JOB |

Energies

Energy Value Units
SCF Done: -2248.94508553 Eh
Zero-point correction 0.263584 Eh
Thermal correction to Energy 0.285692 Eh
Thermal correction to Enthalpy 0.286636 Eh
Thermal correction to Gibbs Free Energy 0.207631 Eh
Sum of electronic and zero-point Energies -2248.681502 Eh
Sum of electronic and thermal Energies -2248.659394 Eh
Sum of electronic and thermal Enthalpies -2248.658449 Eh
Sum of electronic and thermal Free Energies -2248.737454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6001 3.1627 -3.8401 7.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3908 -153.5717 -166.4419 -15.1619 6.1117 7.2229

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