GENERAL INFO

Title: 000282139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O5S2
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: -1714.91586277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8079 -2.5240 3.4113 8.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7415 -154.3596 -135.1111 31.3563 5.8929 -5.3831

JOB |

Energies

Energy Value Units
SCF Done: -1714.91568383 Eh
Zero-point correction 0.297673 Eh
Thermal correction to Energy 0.318574 Eh
Thermal correction to Enthalpy 0.319518 Eh
Thermal correction to Gibbs Free Energy 0.244631 Eh
Sum of electronic and zero-point Energies -1714.618011 Eh
Sum of electronic and thermal Energies -1714.597110 Eh
Sum of electronic and thermal Enthalpies -1714.596165 Eh
Sum of electronic and thermal Free Energies -1714.671053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7883 0.1062 4.2774 8.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1842 -151.9193 -135.1491 30.5479 9.8932 -6.1650

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