GENERAL INFO

Title: 000210845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126820
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: -2009.00027196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 3.3437 1.2810 3.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2935 -187.3173 -174.5151 -8.3977 -11.0688 -9.8853

JOB |

Energies

Energy Value Units
SCF Done: -2009.00019839 Eh
Zero-point correction 0.453117 Eh
Thermal correction to Energy 0.481211 Eh
Thermal correction to Enthalpy 0.482155 Eh
Thermal correction to Gibbs Free Energy 0.389180 Eh
Sum of electronic and zero-point Energies -2008.547081 Eh
Sum of electronic and thermal Energies -2008.518987 Eh
Sum of electronic and thermal Enthalpies -2008.518043 Eh
Sum of electronic and thermal Free Energies -2008.611018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4038 -3.5572 -0.0661 3.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0732 -192.8337 -168.9599 12.7310 5.5817 -3.4929

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