GENERAL INFO

Title: 000217913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27ClN2O2S
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: -2008.96148472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5271 -2.0513 0.4477 2.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4041 -187.8819 -176.6238 3.4137 10.6372 9.7043

JOB |

Energies

Energy Value Units
SCF Done: -2008.96142562 Eh
Zero-point correction 0.455037 Eh
Thermal correction to Energy 0.481814 Eh
Thermal correction to Enthalpy 0.482758 Eh
Thermal correction to Gibbs Free Energy 0.393237 Eh
Sum of electronic and zero-point Energies -2008.506388 Eh
Sum of electronic and thermal Energies -2008.479612 Eh
Sum of electronic and thermal Enthalpies -2008.478668 Eh
Sum of electronic and thermal Free Energies -2008.568189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9260 1.7295 0.2092 2.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3784 -186.9923 -175.3994 5.6977 -8.8501 -10.3807

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