GENERAL INFO

Title: 000226471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O6S2
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: -2024.36828214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1168 1.3424 -1.8575 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4345 -172.3099 -195.2951 33.1883 21.3025 -1.2306

JOB |

Energies

Energy Value Units
SCF Done: -2024.36828861 Eh
Zero-point correction 0.447260 Eh
Thermal correction to Energy 0.477174 Eh
Thermal correction to Enthalpy 0.478118 Eh
Thermal correction to Gibbs Free Energy 0.383265 Eh
Sum of electronic and zero-point Energies -2023.921029 Eh
Sum of electronic and thermal Energies -2023.891115 Eh
Sum of electronic and thermal Enthalpies -2023.890171 Eh
Sum of electronic and thermal Free Energies -2023.985024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0674 -1.4275 -1.8227 2.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9687 -173.3155 -194.2863 32.4014 -23.0138 0.3043

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