GENERAL INFO

Title: 000055195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 1 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: -1723.94709749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3715 2.3501 -0.0290 2.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9523 -156.2971 -143.9801 0.2491 -8.7120 1.6384

JOB |

Energies

Energy Value Units
SCF Done: -1723.94700044 Eh
Zero-point correction 0.362115 Eh
Thermal correction to Energy 0.384176 Eh
Thermal correction to Enthalpy 0.385120 Eh
Thermal correction to Gibbs Free Energy 0.310052 Eh
Sum of electronic and zero-point Energies -1723.584886 Eh
Sum of electronic and thermal Energies -1723.562825 Eh
Sum of electronic and thermal Enthalpies -1723.561881 Eh
Sum of electronic and thermal Free Energies -1723.636948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0852 -2.3730 0.1639 2.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4926 -155.3231 -143.2868 -0.0546 8.4614 -1.4094

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