GENERAL INFO

Title: 000059901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1947.75720442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6901 -2.3824 2.3475 3.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9495 -181.6541 -171.5450 13.8733 -5.8439 -6.8004

JOB |

Energies

Energy Value Units
SCF Done: -1947.75712553 Eh
Zero-point correction 0.401664 Eh
Thermal correction to Energy 0.430873 Eh
Thermal correction to Enthalpy 0.431817 Eh
Thermal correction to Gibbs Free Energy 0.336574 Eh
Sum of electronic and zero-point Energies -1947.355462 Eh
Sum of electronic and thermal Energies -1947.326253 Eh
Sum of electronic and thermal Enthalpies -1947.325309 Eh
Sum of electronic and thermal Free Energies -1947.420551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0476 0.1087 2.1769 3.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2330 -181.0520 -171.4986 -14.1658 8.9613 0.3956

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