GENERAL INFO

Title: 000093670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65000
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: -1137.02376292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7871 -2.3552 -1.3454 3.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8172 -121.1240 -121.8320 23.7397 11.9736 -1.1714

JOB |

Energies

Energy Value Units
SCF Done: -1137.02370026 Eh
Zero-point correction 0.420491 Eh
Thermal correction to Energy 0.444041 Eh
Thermal correction to Enthalpy 0.444985 Eh
Thermal correction to Gibbs Free Energy 0.361856 Eh
Sum of electronic and zero-point Energies -1136.603209 Eh
Sum of electronic and thermal Energies -1136.579660 Eh
Sum of electronic and thermal Enthalpies -1136.578715 Eh
Sum of electronic and thermal Free Energies -1136.661844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7654 2.4910 -1.1260 3.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9998 -121.9837 -121.6004 24.0407 -9.2368 1.3374

Report data Creative Commons License
This HTML file Creative Commons License