GENERAL INFO

Title: 000255925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O9S2
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: -2285.40253640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6355 -0.4052 5.8113 6.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9473 -203.5325 -206.6610 -26.7487 6.9974 -0.8770

JOB |

Energies

Energy Value Units
SCF Done: -2285.40236123 Eh
Zero-point correction 0.417476 Eh
Thermal correction to Energy 0.450061 Eh
Thermal correction to Enthalpy 0.451005 Eh
Thermal correction to Gibbs Free Energy 0.348482 Eh
Sum of electronic and zero-point Energies -2284.984886 Eh
Sum of electronic and thermal Energies -2284.952300 Eh
Sum of electronic and thermal Enthalpies -2284.951356 Eh
Sum of electronic and thermal Free Energies -2285.053880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7712 1.8073 5.4447 6.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4193 -199.5274 -205.4261 -31.3235 1.5250 0.0761

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