GENERAL INFO

Title: 000165499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103830
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: -1249.08026948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8995 -2.2922 -0.8608 4.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4765 -124.4919 -133.2714 16.8338 4.5004 0.8852

JOB |

Energies

Energy Value Units
SCF Done: -1249.08036865 Eh
Zero-point correction 0.421853 Eh
Thermal correction to Energy 0.448145 Eh
Thermal correction to Enthalpy 0.449089 Eh
Thermal correction to Gibbs Free Energy 0.360147 Eh
Sum of electronic and zero-point Energies -1248.658516 Eh
Sum of electronic and thermal Energies -1248.632224 Eh
Sum of electronic and thermal Enthalpies -1248.631280 Eh
Sum of electronic and thermal Free Energies -1248.720221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9248 2.3355 -0.5871 4.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3344 -123.6208 -133.2466 15.6606 -2.0018 -0.3121

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