GENERAL INFO

Title: 000215490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClN2OS
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: -1737.65566421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7352 -0.0194 -0.8788 3.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0110 -146.8854 -147.9602 8.8072 0.6378 4.7984

JOB |

Energies

Energy Value Units
SCF Done: -1737.65564771 Eh
Zero-point correction 0.306741 Eh
Thermal correction to Energy 0.327763 Eh
Thermal correction to Enthalpy 0.328707 Eh
Thermal correction to Gibbs Free Energy 0.251612 Eh
Sum of electronic and zero-point Energies -1737.348907 Eh
Sum of electronic and thermal Energies -1737.327885 Eh
Sum of electronic and thermal Enthalpies -1737.326941 Eh
Sum of electronic and thermal Free Energies -1737.404035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7625 -0.3908 0.6416 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1633 -143.0003 -149.5801 -7.2868 1.9340 4.6062

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