GENERAL INFO

Title: 000186642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 4 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: -1249.07699209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8423 -2.5796 2.4649 4.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1138 -133.7312 -130.3587 -21.2568 19.7018 -2.6291

JOB |

Energies

Energy Value Units
SCF Done: -1249.07696141 Eh
Zero-point correction 0.422852 Eh
Thermal correction to Energy 0.448277 Eh
Thermal correction to Enthalpy 0.449221 Eh
Thermal correction to Gibbs Free Energy 0.362802 Eh
Sum of electronic and zero-point Energies -1248.654109 Eh
Sum of electronic and thermal Energies -1248.628684 Eh
Sum of electronic and thermal Enthalpies -1248.627740 Eh
Sum of electronic and thermal Free Energies -1248.714160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0504 3.2842 -0.8472 4.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1553 -125.6278 -133.5802 25.2851 -5.5794 -3.1750

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