GENERAL INFO

Title: 000257394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O6S2
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: -2062.39634549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 -0.3462 -0.0219 0.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6928 -173.9794 -200.8535 3.8814 -22.4952 -5.6698

JOB |

Energies

Energy Value Units
SCF Done: -2062.39648930 Eh
Zero-point correction 0.450137 Eh
Thermal correction to Energy 0.482173 Eh
Thermal correction to Enthalpy 0.483117 Eh
Thermal correction to Gibbs Free Energy 0.384813 Eh
Sum of electronic and zero-point Energies -2061.946352 Eh
Sum of electronic and thermal Energies -2061.914316 Eh
Sum of electronic and thermal Enthalpies -2061.913372 Eh
Sum of electronic and thermal Free Energies -2062.011677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1224 0.3239 0.0208 0.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9819 -170.1943 -199.3291 -6.8824 20.3944 -13.5652

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