GENERAL INFO

Title: 000025454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 3 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: -1173.96675363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1855 4.1886 -0.2748 4.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5518 -123.5889 -128.1975 13.5908 -0.1581 -0.7897

JOB |

Energies

Energy Value Units
SCF Done: -1173.96677942 Eh
Zero-point correction 0.418654 Eh
Thermal correction to Energy 0.443866 Eh
Thermal correction to Enthalpy 0.444810 Eh
Thermal correction to Gibbs Free Energy 0.358046 Eh
Sum of electronic and zero-point Energies -1173.548125 Eh
Sum of electronic and thermal Energies -1173.522914 Eh
Sum of electronic and thermal Enthalpies -1173.521970 Eh
Sum of electronic and thermal Free Energies -1173.608734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2405 4.1121 -0.8294 4.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8030 -122.9715 -128.0246 12.4269 -1.6574 -1.1211

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