GENERAL INFO

Title: 000208701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 O 1 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: -1777.97511916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6044 -3.5518 2.1822 4.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7574 -152.8012 -147.4610 -7.6256 10.8269 5.1174

JOB |

Energies

Energy Value Units
SCF Done: -1777.97520887 Eh
Zero-point correction 0.360411 Eh
Thermal correction to Energy 0.381809 Eh
Thermal correction to Enthalpy 0.382753 Eh
Thermal correction to Gibbs Free Energy 0.309446 Eh
Sum of electronic and zero-point Energies -1777.614797 Eh
Sum of electronic and thermal Energies -1777.593400 Eh
Sum of electronic and thermal Enthalpies -1777.592456 Eh
Sum of electronic and thermal Free Energies -1777.665763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5208 -3.2278 1.7825 4.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2737 -174.6591 -145.9691 -4.0293 0.8795 9.8561

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