GENERAL INFO

Title: 000256556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClN2O2S
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: -1812.74258883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3626 1.1413 2.6052 2.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6428 -164.7317 -154.5408 29.7209 -7.0364 -6.2432

JOB |

Energies

Energy Value Units
SCF Done: -1812.74254061 Eh
Zero-point correction 0.314562 Eh
Thermal correction to Energy 0.335758 Eh
Thermal correction to Enthalpy 0.336703 Eh
Thermal correction to Gibbs Free Energy 0.261012 Eh
Sum of electronic and zero-point Energies -1812.427979 Eh
Sum of electronic and thermal Energies -1812.406782 Eh
Sum of electronic and thermal Enthalpies -1812.405838 Eh
Sum of electronic and thermal Free Energies -1812.481528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3587 0.4203 2.8133 2.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6964 -154.5554 -158.2203 30.5171 2.5464 -8.4068

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