GENERAL INFO

Title: 000249908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2S
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: -863.331275451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5494 0.1137 -5.3592 5.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5299 -84.1312 -81.3440 0.0807 -0.7499 -0.0827

JOB |

Energies

Energy Value Units
SCF Done: -863.331268370 Eh
Zero-point correction 0.246270 Eh
Thermal correction to Energy 0.261048 Eh
Thermal correction to Enthalpy 0.261992 Eh
Thermal correction to Gibbs Free Energy 0.205991 Eh
Sum of electronic and zero-point Energies -863.084999 Eh
Sum of electronic and thermal Energies -863.070220 Eh
Sum of electronic and thermal Enthalpies -863.069276 Eh
Sum of electronic and thermal Free Energies -863.125278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6095 -0.0166 5.3427 5.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6535 -84.1336 -80.9406 0.0050 1.0456 -0.0157

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