GENERAL INFO

Title: 000103563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1206.47221763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6750 1.0858 4.1574 7.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5417 -111.0395 -118.7886 5.6713 -17.7339 1.1309

JOB |

Energies

Energy Value Units
SCF Done: -1206.47219553 Eh
Zero-point correction 0.343363 Eh
Thermal correction to Energy 0.365436 Eh
Thermal correction to Enthalpy 0.366380 Eh
Thermal correction to Gibbs Free Energy 0.288646 Eh
Sum of electronic and zero-point Energies -1206.128833 Eh
Sum of electronic and thermal Energies -1206.106760 Eh
Sum of electronic and thermal Enthalpies -1206.105816 Eh
Sum of electronic and thermal Free Energies -1206.183549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7450 -2.1059 -3.6383 7.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1062 -110.6211 -118.3319 -2.1604 17.4953 -0.2992

Report data Creative Commons License
This HTML file Creative Commons License