GENERAL INFO

Title: 000169326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1891.42041388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5287 -1.2339 -3.0442 4.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5233 -136.2348 -160.0469 -28.1194 -9.5056 12.0071

JOB |

Energies

Energy Value Units
SCF Done: -1891.42031264 Eh
Zero-point correction 0.363890 Eh
Thermal correction to Energy 0.388218 Eh
Thermal correction to Enthalpy 0.389162 Eh
Thermal correction to Gibbs Free Energy 0.305101 Eh
Sum of electronic and zero-point Energies -1891.056422 Eh
Sum of electronic and thermal Energies -1891.032095 Eh
Sum of electronic and thermal Enthalpies -1891.031150 Eh
Sum of electronic and thermal Free Energies -1891.115212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9092 -3.0004 -2.4015 5.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2453 -129.1057 -164.7774 -30.1875 1.1298 4.2128

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