GENERAL INFO

Title: 000215037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25ClN2O2S
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: -1969.74232541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9366 2.8520 -1.5050 3.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7962 -180.7501 -173.5952 -5.8272 8.9870 -1.8286

JOB |

Energies

Energy Value Units
SCF Done: -1969.74219866 Eh
Zero-point correction 0.425136 Eh
Thermal correction to Energy 0.451832 Eh
Thermal correction to Enthalpy 0.452776 Eh
Thermal correction to Gibbs Free Energy 0.364166 Eh
Sum of electronic and zero-point Energies -1969.317063 Eh
Sum of electronic and thermal Energies -1969.290367 Eh
Sum of electronic and thermal Enthalpies -1969.289423 Eh
Sum of electronic and thermal Free Energies -1969.378032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4981 2.4945 -1.6781 3.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5989 -181.7338 -173.3022 -3.9454 9.6412 0.2116

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