GENERAL INFO

Title: 000050334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 N 2 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: -1776.84396143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0308 -0.5645 0.2220 1.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3831 -152.9681 -158.8407 14.3052 6.8269 11.5040

JOB |

Energies

Energy Value Units
SCF Done: -1776.84398696 Eh
Zero-point correction 0.336656 Eh
Thermal correction to Energy 0.358099 Eh
Thermal correction to Enthalpy 0.359043 Eh
Thermal correction to Gibbs Free Energy 0.286362 Eh
Sum of electronic and zero-point Energies -1776.507331 Eh
Sum of electronic and thermal Energies -1776.485888 Eh
Sum of electronic and thermal Enthalpies -1776.484944 Eh
Sum of electronic and thermal Free Energies -1776.557625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0012 -0.5928 0.2730 1.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2486 -151.0344 -159.8918 15.4723 5.4040 10.9520

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