GENERAL INFO

Title: 000210667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20ClN3OS
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: -1794.08292846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3202 0.6495 -0.9713 1.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9953 -154.9908 -149.3445 -15.9073 1.4901 -12.5864

JOB |

Energies

Energy Value Units
SCF Done: -1794.08286246 Eh
Zero-point correction 0.350291 Eh
Thermal correction to Energy 0.371053 Eh
Thermal correction to Enthalpy 0.371998 Eh
Thermal correction to Gibbs Free Energy 0.298485 Eh
Sum of electronic and zero-point Energies -1793.732572 Eh
Sum of electronic and thermal Energies -1793.711809 Eh
Sum of electronic and thermal Enthalpies -1793.710865 Eh
Sum of electronic and thermal Free Energies -1793.784377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2651 0.8078 0.9249 1.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3040 -150.9929 -151.0935 13.8770 -0.5173 12.8083

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