GENERAL INFO

Title: 000026357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1737.54552686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4778 -3.7990 3.2216 6.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1970 -178.2677 -176.1290 3.8347 -16.4399 0.9821

JOB |

Energies

Energy Value Units
SCF Done: -1737.54550750 Eh
Zero-point correction 0.424541 Eh
Thermal correction to Energy 0.453300 Eh
Thermal correction to Enthalpy 0.454245 Eh
Thermal correction to Gibbs Free Energy 0.362681 Eh
Sum of electronic and zero-point Energies -1737.120967 Eh
Sum of electronic and thermal Energies -1737.092207 Eh
Sum of electronic and thermal Enthalpies -1737.091263 Eh
Sum of electronic and thermal Free Energies -1737.182826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2299 3.5135 2.2732 6.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0524 -178.4027 -175.6631 2.6220 14.9991 -2.7274

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