GENERAL INFO

Title: 000018279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -1244.55966865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9686 -2.1964 -1.7397 4.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2682 -117.5221 -118.0313 7.9139 10.1765 -3.9297

JOB |

Energies

Energy Value Units
SCF Done: -1244.55953886 Eh
Zero-point correction 0.348688 Eh
Thermal correction to Energy 0.372475 Eh
Thermal correction to Enthalpy 0.373420 Eh
Thermal correction to Gibbs Free Energy 0.288348 Eh
Sum of electronic and zero-point Energies -1244.210851 Eh
Sum of electronic and thermal Energies -1244.187064 Eh
Sum of electronic and thermal Enthalpies -1244.186119 Eh
Sum of electronic and thermal Free Energies -1244.271191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9445 -1.9839 2.0144 4.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7218 -116.2350 -119.1104 -6.2618 11.0923 3.6071

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