GENERAL INFO

Title: 000062290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 O 1 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: -1063.06948992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1670 -1.2141 2.6653 2.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0941 -117.3961 -120.0873 -12.0543 17.5623 -1.6498

JOB |

Energies

Energy Value Units
SCF Done: -1063.06943934 Eh
Zero-point correction 0.440753 Eh
Thermal correction to Energy 0.464930 Eh
Thermal correction to Enthalpy 0.465874 Eh
Thermal correction to Gibbs Free Energy 0.380583 Eh
Sum of electronic and zero-point Energies -1062.628687 Eh
Sum of electronic and thermal Energies -1062.604509 Eh
Sum of electronic and thermal Enthalpies -1062.603565 Eh
Sum of electronic and thermal Free Energies -1062.688857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1940 1.5808 2.4636 2.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3785 -116.6119 -120.2261 -13.9427 -14.8875 1.5552

Report data Creative Commons License
This HTML file Creative Commons License