GENERAL INFO

Title: 000084846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -1251.26763470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5761 -6.0823 -0.1460 6.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9829 -144.5911 -138.3018 33.8413 -1.7126 0.1228

JOB |

Energies

Energy Value Units
SCF Done: -1251.26759800 Eh
Zero-point correction 0.455859 Eh
Thermal correction to Energy 0.481171 Eh
Thermal correction to Enthalpy 0.482115 Eh
Thermal correction to Gibbs Free Energy 0.396883 Eh
Sum of electronic and zero-point Energies -1250.811739 Eh
Sum of electronic and thermal Energies -1250.786427 Eh
Sum of electronic and thermal Enthalpies -1250.785483 Eh
Sum of electronic and thermal Free Energies -1250.870715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5063 -6.0935 -0.3231 6.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4255 -142.7518 -138.4480 -32.6986 -4.0470 -1.0246

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