GENERAL INFO

Title: 000063483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 N 4 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: -1885.07790205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3379 2.9366 -0.1578 3.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9129 -157.3434 -155.2961 -10.3780 -6.0018 -16.3138

JOB |

Energies

Energy Value Units
SCF Done: -1885.07789668 Eh
Zero-point correction 0.323246 Eh
Thermal correction to Energy 0.346042 Eh
Thermal correction to Enthalpy 0.346987 Eh
Thermal correction to Gibbs Free Energy 0.268736 Eh
Sum of electronic and zero-point Energies -1884.754650 Eh
Sum of electronic and thermal Energies -1884.731854 Eh
Sum of electronic and thermal Enthalpies -1884.730910 Eh
Sum of electronic and thermal Free Energies -1884.809161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6870 2.6001 0.3608 3.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6037 -175.6986 -155.5872 16.4619 -14.4506 1.9075

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