GENERAL INFO

Title: 000224851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O6S2
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: -2021.96919705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2844 5.2795 -5.5642 9.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2410 -151.5678 -195.0904 10.4872 -0.5268 0.6358

JOB |

Energies

Energy Value Units
SCF Done: -2021.96888545 Eh
Zero-point correction 0.400178 Eh
Thermal correction to Energy 0.428208 Eh
Thermal correction to Enthalpy 0.429152 Eh
Thermal correction to Gibbs Free Energy 0.337129 Eh
Sum of electronic and zero-point Energies -2021.568707 Eh
Sum of electronic and thermal Energies -2021.540677 Eh
Sum of electronic and thermal Enthalpies -2021.539733 Eh
Sum of electronic and thermal Free Energies -2021.631757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3921 4.0431 -5.2294 9.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2706 -148.3692 -194.5536 7.2505 -0.6636 -0.7505

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