GENERAL INFO

Title: 000163520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 5 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: -1551.40273682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3799 -5.4764 0.0915 6.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9060 -167.4547 -161.2124 -2.8532 -7.9446 0.6586

JOB |

Energies

Energy Value Units
SCF Done: -1551.40269035 Eh
Zero-point correction 0.443144 Eh
Thermal correction to Energy 0.470918 Eh
Thermal correction to Enthalpy 0.471862 Eh
Thermal correction to Gibbs Free Energy 0.384748 Eh
Sum of electronic and zero-point Energies -1550.959546 Eh
Sum of electronic and thermal Energies -1550.931772 Eh
Sum of electronic and thermal Enthalpies -1550.930828 Eh
Sum of electronic and thermal Free Energies -1551.017942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6182 5.3225 -0.0115 6.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1689 -166.4841 -161.0279 1.6855 8.1872 0.5319

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