GENERAL INFO

Title: 000153303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 8 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: -1696.02914845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -1.3306 -0.0004 1.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4798 -139.3044 -147.5021 0.0244 4.1617 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -1696.02915942 Eh
Zero-point correction 0.357084 Eh
Thermal correction to Energy 0.383147 Eh
Thermal correction to Enthalpy 0.384091 Eh
Thermal correction to Gibbs Free Energy 0.298297 Eh
Sum of electronic and zero-point Energies -1695.672076 Eh
Sum of electronic and thermal Energies -1695.646012 Eh
Sum of electronic and thermal Enthalpies -1695.645068 Eh
Sum of electronic and thermal Free Energies -1695.730862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3296 0.0529 -0.0010 1.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1858 -177.6916 -147.2389 -1.3983 -0.1193 -3.0552

Report data Creative Commons License
This HTML file Creative Commons License