GENERAL INFO

Title: 000006762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 Cl 1 N 3 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: -2064.28686000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9388 -2.7950 -1.3021 3.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8812 -177.8922 -201.0177 -6.0478 23.2596 -2.8468

JOB |

Energies

Energy Value Units
SCF Done: -2064.28673149 Eh
Zero-point correction 0.469848 Eh
Thermal correction to Energy 0.498164 Eh
Thermal correction to Enthalpy 0.499108 Eh
Thermal correction to Gibbs Free Energy 0.406919 Eh
Sum of electronic and zero-point Energies -2063.816884 Eh
Sum of electronic and thermal Energies -2063.788567 Eh
Sum of electronic and thermal Enthalpies -2063.787623 Eh
Sum of electronic and thermal Free Energies -2063.879812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0174 -2.5886 1.6291 3.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8573 -177.4134 -200.9118 9.7503 22.2271 -0.5120

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