GENERAL INFO

Title: 000163522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101053
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: -1551.40656458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9152 -3.1528 -0.7434 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7434 -157.4398 -170.3140 -5.2851 -23.9519 -6.0151

JOB |

Energies

Energy Value Units
SCF Done: -1551.40652270 Eh
Zero-point correction 0.442795 Eh
Thermal correction to Energy 0.469881 Eh
Thermal correction to Enthalpy 0.470825 Eh
Thermal correction to Gibbs Free Energy 0.386056 Eh
Sum of electronic and zero-point Energies -1550.963727 Eh
Sum of electronic and thermal Energies -1550.936642 Eh
Sum of electronic and thermal Enthalpies -1550.935697 Eh
Sum of electronic and thermal Free Energies -1551.020466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0228 3.0903 -0.5524 4.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0192 -157.4547 -169.6742 -5.5856 23.6753 5.9212

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