GENERAL INFO

Title: 000256021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O9S2
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: -2247.36888986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5505 4.5970 0.4603 6.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2617 -171.0955 -201.6492 6.5206 30.7948 -14.0648

JOB |

Energies

Energy Value Units
SCF Done: -2247.36880778 Eh
Zero-point correction 0.410423 Eh
Thermal correction to Energy 0.442342 Eh
Thermal correction to Enthalpy 0.443286 Eh
Thermal correction to Gibbs Free Energy 0.342879 Eh
Sum of electronic and zero-point Energies -2246.958385 Eh
Sum of electronic and thermal Energies -2246.926466 Eh
Sum of electronic and thermal Enthalpies -2246.925521 Eh
Sum of electronic and thermal Free Energies -2247.025928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8718 -3.8790 -1.8095 6.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8632 -167.9316 -212.9507 -1.2320 -21.8627 -5.6068

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