GENERAL INFO

Title: 000235704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23ClN2OS
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: -1855.40430873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1931 -1.1548 1.0289 3.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5986 -160.9817 -169.0872 -6.5313 1.4807 -6.5612

JOB |

Energies

Energy Value Units
SCF Done: -1855.40432591 Eh
Zero-point correction 0.394251 Eh
Thermal correction to Energy 0.418121 Eh
Thermal correction to Enthalpy 0.419065 Eh
Thermal correction to Gibbs Free Energy 0.337668 Eh
Sum of electronic and zero-point Energies -1855.010075 Eh
Sum of electronic and thermal Energies -1854.986205 Eh
Sum of electronic and thermal Enthalpies -1854.985261 Eh
Sum of electronic and thermal Free Energies -1855.066657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2520 1.3308 0.4957 3.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2774 -156.6649 -172.5254 -5.5564 1.8999 1.2896

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