GENERAL INFO

Title: 000118196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 2 O 3 S 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2457.85462562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1659 2.5158 -2.1018 3.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1240 -198.3731 -177.4015 -5.5723 0.6623 0.6081

JOB |

Energies

Energy Value Units
SCF Done: -2457.85461451 Eh
Zero-point correction 0.459484 Eh
Thermal correction to Energy 0.491668 Eh
Thermal correction to Enthalpy 0.492613 Eh
Thermal correction to Gibbs Free Energy 0.392795 Eh
Sum of electronic and zero-point Energies -2457.395130 Eh
Sum of electronic and thermal Energies -2457.362946 Eh
Sum of electronic and thermal Enthalpies -2457.362002 Eh
Sum of electronic and thermal Free Energies -2457.461820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8208 -0.4105 3.3309 3.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3842 -190.0917 -184.1815 9.1052 -9.1578 9.7018

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