GENERAL INFO

Title: 000258839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O8S2
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: -2173.40710328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2543 3.1084 1.0804 3.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1700 -171.2568 -161.4535 -3.5447 3.9848 10.2820

JOB |

Energies

Energy Value Units
SCF Done: -2173.40686205 Eh
Zero-point correction 0.429342 Eh
Thermal correction to Energy 0.461519 Eh
Thermal correction to Enthalpy 0.462463 Eh
Thermal correction to Gibbs Free Energy 0.361938 Eh
Sum of electronic and zero-point Energies -2172.977520 Eh
Sum of electronic and thermal Energies -2172.945343 Eh
Sum of electronic and thermal Enthalpies -2172.944399 Eh
Sum of electronic and thermal Free Energies -2173.044924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1573 -1.4484 0.5768 3.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4175 -168.5233 -185.3094 16.6142 -7.3593 13.4675

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