GENERAL INFO

Title: 000250444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O6S2
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: -2023.16000807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0967 -6.9100 -0.8065 7.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6434 -166.5147 -192.6768 0.1560 39.4770 -3.5039

JOB |

Energies

Energy Value Units
SCF Done: -2023.16000293 Eh
Zero-point correction 0.419565 Eh
Thermal correction to Energy 0.452211 Eh
Thermal correction to Enthalpy 0.453155 Eh
Thermal correction to Gibbs Free Energy 0.347406 Eh
Sum of electronic and zero-point Energies -2022.740438 Eh
Sum of electronic and thermal Energies -2022.707792 Eh
Sum of electronic and thermal Enthalpies -2022.706848 Eh
Sum of electronic and thermal Free Energies -2022.812597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0433 6.8932 0.9979 7.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7455 -164.2374 -191.7313 0.6213 -39.7665 -2.5446

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