GENERAL INFO

Title: 000112579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -2101.20130750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2285 -0.5095 -4.6373 14.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9096 -199.6966 -193.7557 12.7931 -33.5426 -3.3889

JOB |

Energies

Energy Value Units
SCF Done: -2101.20128523 Eh
Zero-point correction 0.460438 Eh
Thermal correction to Energy 0.492480 Eh
Thermal correction to Enthalpy 0.493424 Eh
Thermal correction to Gibbs Free Energy 0.394569 Eh
Sum of electronic and zero-point Energies -2100.740847 Eh
Sum of electronic and thermal Energies -2100.708805 Eh
Sum of electronic and thermal Enthalpies -2100.707861 Eh
Sum of electronic and thermal Free Energies -2100.806717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1252 0.9559 4.8548 14.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5462 -198.8592 -195.0719 -12.3218 31.9294 -5.0165

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