GENERAL INFO

Title: 000003196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2197
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: -1551.42082044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5630 3.5105 0.2535 3.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8168 -169.2794 -164.6455 17.0587 5.0043 -6.0000

JOB |

Energies

Energy Value Units
SCF Done: -1551.42073954 Eh
Zero-point correction 0.442514 Eh
Thermal correction to Energy 0.470097 Eh
Thermal correction to Enthalpy 0.471041 Eh
Thermal correction to Gibbs Free Energy 0.384372 Eh
Sum of electronic and zero-point Energies -1550.978226 Eh
Sum of electronic and thermal Energies -1550.950643 Eh
Sum of electronic and thermal Enthalpies -1550.949698 Eh
Sum of electronic and thermal Free Energies -1551.036368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6686 3.4524 -0.3544 3.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3900 -167.1602 -164.9988 -16.4424 5.6212 5.9237

Report data Creative Commons License
This HTML file Creative Commons License