GENERAL INFO

Title: 000109748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 1 N 3 O 3 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: -2058.34704806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7934 -1.7527 -1.0796 12.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9722 -181.9493 -181.1992 7.9215 7.0341 -1.3837

JOB |

Energies

Energy Value Units
SCF Done: -2058.34707921 Eh
Zero-point correction 0.366232 Eh
Thermal correction to Energy 0.394474 Eh
Thermal correction to Enthalpy 0.395419 Eh
Thermal correction to Gibbs Free Energy 0.301931 Eh
Sum of electronic and zero-point Energies -2057.980847 Eh
Sum of electronic and thermal Energies -2057.952605 Eh
Sum of electronic and thermal Enthalpies -2057.951661 Eh
Sum of electronic and thermal Free Energies -2058.045148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7043 1.3247 -2.1737 12.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4882 -180.7502 -183.4764 2.7130 -10.0743 1.5151

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