GENERAL INFO

Title: 000032145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Cl 1 N 3 O 1 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: -1947.51650609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7134 0.2903 -0.2457 2.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9811 -173.2843 -180.3113 4.6288 -0.0418 2.1760

JOB |

Energies

Energy Value Units
SCF Done: -1947.51646811 Eh
Zero-point correction 0.393263 Eh
Thermal correction to Energy 0.417755 Eh
Thermal correction to Enthalpy 0.418699 Eh
Thermal correction to Gibbs Free Energy 0.335717 Eh
Sum of electronic and zero-point Energies -1947.123205 Eh
Sum of electronic and thermal Energies -1947.098713 Eh
Sum of electronic and thermal Enthalpies -1947.097769 Eh
Sum of electronic and thermal Free Energies -1947.180751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6362 -0.6126 -0.4265 2.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5705 -172.1088 -180.7876 0.9063 -0.2495 -0.9607

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