GENERAL INFO

Title: 000060876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 N 3 O 2 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: -2023.84472021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0364 -2.6786 -4.1835 5.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4576 -144.5855 -191.2412 7.2749 -9.1682 12.5478

JOB |

Energies

Energy Value Units
SCF Done: -2023.84465322 Eh
Zero-point correction 0.417994 Eh
Thermal correction to Energy 0.445859 Eh
Thermal correction to Enthalpy 0.446803 Eh
Thermal correction to Gibbs Free Energy 0.351950 Eh
Sum of electronic and zero-point Energies -2023.426659 Eh
Sum of electronic and thermal Energies -2023.398794 Eh
Sum of electronic and thermal Enthalpies -2023.397850 Eh
Sum of electronic and thermal Free Energies -2023.492703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3440 3.3221 4.1676 5.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4643 -146.2122 -190.7525 12.3826 12.3663 9.9373

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