GENERAL INFO

Title: 000257696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O4S2
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: -1833.91567964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7082 -0.9500 1.1964 4.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8145 -152.7301 -165.2686 -16.1923 5.2453 3.0200

JOB |

Energies

Energy Value Units
SCF Done: -1833.91561449 Eh
Zero-point correction 0.390997 Eh
Thermal correction to Energy 0.417793 Eh
Thermal correction to Enthalpy 0.418737 Eh
Thermal correction to Gibbs Free Energy 0.326020 Eh
Sum of electronic and zero-point Energies -1833.524617 Eh
Sum of electronic and thermal Energies -1833.497821 Eh
Sum of electronic and thermal Enthalpies -1833.496877 Eh
Sum of electronic and thermal Free Energies -1833.589594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4606 2.9393 1.1804 4.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5471 -162.5465 -165.3212 0.9657 -4.1662 -5.3191

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