GENERAL INFO

Title: 000279782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O6S2
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: -1982.73067713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7080 -1.8814 0.3295 2.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7946 -162.8467 -190.5728 -13.8983 7.7802 5.4109

JOB |

Energies

Energy Value Units
SCF Done: -1982.73054739 Eh
Zero-point correction 0.370095 Eh
Thermal correction to Energy 0.399101 Eh
Thermal correction to Enthalpy 0.400045 Eh
Thermal correction to Gibbs Free Energy 0.308234 Eh
Sum of electronic and zero-point Energies -1982.360452 Eh
Sum of electronic and thermal Energies -1982.331447 Eh
Sum of electronic and thermal Enthalpies -1982.330502 Eh
Sum of electronic and thermal Free Energies -1982.422313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9320 2.3326 -0.5067 2.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6787 -150.7607 -191.1748 17.3213 -9.5679 -1.0615

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