GENERAL INFO

Title: 000080796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -1137.03171169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0048 0.2009 0.0060 2.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4495 -130.5245 -119.7116 3.6563 0.0380 0.2800

JOB |

Energies

Energy Value Units
SCF Done: -1137.03171474 Eh
Zero-point correction 0.421622 Eh
Thermal correction to Energy 0.446093 Eh
Thermal correction to Enthalpy 0.447038 Eh
Thermal correction to Gibbs Free Energy 0.361724 Eh
Sum of electronic and zero-point Energies -1136.610092 Eh
Sum of electronic and thermal Energies -1136.585621 Eh
Sum of electronic and thermal Enthalpies -1136.584677 Eh
Sum of electronic and thermal Free Energies -1136.669990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0080 0.1659 -0.0132 2.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8005 -130.3811 -119.7048 -3.3597 0.1465 0.0024

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