GENERAL INFO

Title: 000260411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O9S
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: -1925.68472752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1206 -1.7286 0.7636 4.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5850 -201.0545 -167.9944 -8.3120 -3.6561 5.4518

JOB |

Energies

Energy Value Units
SCF Done: -1925.68482827 Eh
Zero-point correction 0.423751 Eh
Thermal correction to Energy 0.455609 Eh
Thermal correction to Enthalpy 0.456553 Eh
Thermal correction to Gibbs Free Energy 0.357100 Eh
Sum of electronic and zero-point Energies -1925.261077 Eh
Sum of electronic and thermal Energies -1925.229219 Eh
Sum of electronic and thermal Enthalpies -1925.228275 Eh
Sum of electronic and thermal Free Energies -1925.327729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5207 -0.1714 -0.3005 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5703 -166.3191 -197.8374 -4.9568 -13.6846 6.4049

Report data Creative Commons License
This HTML file Creative Commons License