GENERAL INFO

Title: 000267692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O5S
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: -1552.56925119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5019 3.6356 3.4043 5.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2616 -157.9054 -175.8017 -14.6699 -11.0412 -2.3287

JOB |

Energies

Energy Value Units
SCF Done: -1552.56921062 Eh
Zero-point correction 0.465911 Eh
Thermal correction to Energy 0.492864 Eh
Thermal correction to Enthalpy 0.493808 Eh
Thermal correction to Gibbs Free Energy 0.408365 Eh
Sum of electronic and zero-point Energies -1552.103300 Eh
Sum of electronic and thermal Energies -1552.076347 Eh
Sum of electronic and thermal Enthalpies -1552.075402 Eh
Sum of electronic and thermal Free Energies -1552.160845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5484 -3.6143 3.4064 5.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6584 -158.1660 -174.9171 -14.2937 11.9672 2.0026

Report data Creative Commons License
This HTML file Creative Commons License