GENERAL INFO

Title: 000124172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 N 1 O 2 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: -1914.33437076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9738 2.2008 2.3029 4.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5440 -164.2862 -166.8649 -6.8940 -20.7936 -0.2713

JOB |

Energies

Energy Value Units
SCF Done: -1914.33440132 Eh
Zero-point correction 0.405521 Eh
Thermal correction to Energy 0.432137 Eh
Thermal correction to Enthalpy 0.433082 Eh
Thermal correction to Gibbs Free Energy 0.344502 Eh
Sum of electronic and zero-point Energies -1913.928880 Eh
Sum of electronic and thermal Energies -1913.902264 Eh
Sum of electronic and thermal Enthalpies -1913.901320 Eh
Sum of electronic and thermal Free Energies -1913.989900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5860 -1.3166 -3.2512 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7897 -164.1909 -173.3243 -0.7360 25.3814 1.1277

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