GENERAL INFO

Title: 000035928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 Cl 1 N 2 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: -1974.25792488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0965 -0.2970 -0.1870 2.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9402 -176.0209 -186.9302 14.4509 9.6491 -7.6809

JOB |

Energies

Energy Value Units
SCF Done: -1974.25788004 Eh
Zero-point correction 0.495234 Eh
Thermal correction to Energy 0.525892 Eh
Thermal correction to Enthalpy 0.526836 Eh
Thermal correction to Gibbs Free Energy 0.430291 Eh
Sum of electronic and zero-point Energies -1973.762646 Eh
Sum of electronic and thermal Energies -1973.731988 Eh
Sum of electronic and thermal Enthalpies -1973.731044 Eh
Sum of electronic and thermal Free Energies -1973.827589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1028 0.2851 -0.1260 2.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2661 -175.9119 -187.8420 13.7059 -9.7959 7.9436

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