GENERAL INFO

Title: 000168698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 2 S 2
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: -1683.66186706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0827 -3.6443 -3.7811 5.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4855 -145.8455 -149.4635 0.2900 8.9441 1.0198

JOB |

Energies

Energy Value Units
SCF Done: -1683.66178191 Eh
Zero-point correction 0.377309 Eh
Thermal correction to Energy 0.404067 Eh
Thermal correction to Enthalpy 0.405011 Eh
Thermal correction to Gibbs Free Energy 0.318367 Eh
Sum of electronic and zero-point Energies -1683.284473 Eh
Sum of electronic and thermal Energies -1683.257715 Eh
Sum of electronic and thermal Enthalpies -1683.256771 Eh
Sum of electronic and thermal Free Energies -1683.343415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3035 3.1100 4.2210 5.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7091 -145.1482 -149.6026 0.8727 -8.2967 2.2348

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