GENERAL INFO

Title: 000268068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164874
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: -2247.75339883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3277 -3.4787 -1.5190 4.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9751 -194.1989 -189.2825 -10.1286 -0.5546 -10.4622

JOB |

Energies

Energy Value Units
SCF Done: -2247.75323264 Eh
Zero-point correction 0.413207 Eh
Thermal correction to Energy 0.447675 Eh
Thermal correction to Enthalpy 0.448619 Eh
Thermal correction to Gibbs Free Energy 0.339865 Eh
Sum of electronic and zero-point Energies -2247.340026 Eh
Sum of electronic and thermal Energies -2247.305558 Eh
Sum of electronic and thermal Enthalpies -2247.304614 Eh
Sum of electronic and thermal Free Energies -2247.413368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7957 3.5659 0.4986 4.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4041 -199.8222 -184.3336 7.5964 -2.8532 -8.9929

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