GENERAL INFO

Title: 000260262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23ClN2OS
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: -1779.23070127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0249 -0.0834 1.9438 3.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7601 -158.8816 -143.4643 14.9506 3.2420 6.6329

JOB |

Energies

Energy Value Units
SCF Done: -1779.23071361 Eh
Zero-point correction 0.380983 Eh
Thermal correction to Energy 0.404483 Eh
Thermal correction to Enthalpy 0.405427 Eh
Thermal correction to Gibbs Free Energy 0.322573 Eh
Sum of electronic and zero-point Energies -1778.849731 Eh
Sum of electronic and thermal Energies -1778.826231 Eh
Sum of electronic and thermal Enthalpies -1778.825286 Eh
Sum of electronic and thermal Free Energies -1778.908140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0303 -0.6437 1.8264 3.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7164 -152.4803 -149.8055 15.2709 3.0913 -10.1236

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