GENERAL INFO

Title: 000208901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 7 S 1
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: -1699.27879113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1225 1.7348 0.7995 2.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8976 -152.4501 -179.4386 -11.7285 -17.7478 9.4810

JOB |

Energies

Energy Value Units
SCF Done: -1699.27875924 Eh
Zero-point correction 0.402936 Eh
Thermal correction to Energy 0.432249 Eh
Thermal correction to Enthalpy 0.433193 Eh
Thermal correction to Gibbs Free Energy 0.335984 Eh
Sum of electronic and zero-point Energies -1698.875823 Eh
Sum of electronic and thermal Energies -1698.846510 Eh
Sum of electronic and thermal Enthalpies -1698.845566 Eh
Sum of electronic and thermal Free Energies -1698.942775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1186 1.8023 0.6462 2.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9975 -154.9052 -171.4060 -7.8686 -23.7137 11.4053

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