GENERAL INFO

Title: 000111653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 2 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: -1019.27198970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6883 -2.7727 -0.5640 3.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3761 -104.1353 -101.1882 21.7528 3.3159 -0.4073

JOB |

Energies

Energy Value Units
SCF Done: -1019.27200907 Eh
Zero-point correction 0.337126 Eh
Thermal correction to Energy 0.357324 Eh
Thermal correction to Enthalpy 0.358268 Eh
Thermal correction to Gibbs Free Energy 0.284197 Eh
Sum of electronic and zero-point Energies -1018.934883 Eh
Sum of electronic and thermal Energies -1018.914685 Eh
Sum of electronic and thermal Enthalpies -1018.913741 Eh
Sum of electronic and thermal Free Energies -1018.987812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6703 2.7755 -0.6312 3.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8078 -104.4527 -101.2900 20.6346 -3.5780 0.7321

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