GENERAL INFO

Title: 000216640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23ClN2O2S
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: -1930.50301056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3258 0.7030 -0.3587 0.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2799 -179.2016 -163.8175 12.7697 -1.2749 -5.8411

JOB |

Energies

Energy Value Units
SCF Done: -1930.50284604 Eh
Zero-point correction 0.397578 Eh
Thermal correction to Energy 0.422512 Eh
Thermal correction to Enthalpy 0.423456 Eh
Thermal correction to Gibbs Free Energy 0.339308 Eh
Sum of electronic and zero-point Energies -1930.105268 Eh
Sum of electronic and thermal Energies -1930.080334 Eh
Sum of electronic and thermal Enthalpies -1930.079390 Eh
Sum of electronic and thermal Free Energies -1930.163538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1008 0.7421 -0.4105 0.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0596 -171.9020 -163.0333 11.2622 -0.5972 -5.2108

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