GENERAL INFO

Title: 000021721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3 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: -1401.10846584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2234 -2.8780 3.2017 5.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2893 -137.4131 -162.9823 6.4744 -7.6083 8.8816

JOB |

Energies

Energy Value Units
SCF Done: -1401.10840448 Eh
Zero-point correction 0.430837 Eh
Thermal correction to Energy 0.458057 Eh
Thermal correction to Enthalpy 0.459001 Eh
Thermal correction to Gibbs Free Energy 0.372218 Eh
Sum of electronic and zero-point Energies -1400.677567 Eh
Sum of electronic and thermal Energies -1400.650348 Eh
Sum of electronic and thermal Enthalpies -1400.649404 Eh
Sum of electronic and thermal Free Energies -1400.736186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5383 2.5780 3.1236 5.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7400 -135.8310 -162.3656 4.8253 8.0544 -7.8698

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