GENERAL INFO

Title: 000114469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 1 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: -788.258134454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6165 2.1153 3.7295 4.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9750 -72.0401 -78.1094 0.6810 1.7597 -2.5693

JOB |

Energies

Energy Value Units
SCF Done: -788.258092491 Eh
Zero-point correction 0.243776 Eh
Thermal correction to Energy 0.258344 Eh
Thermal correction to Enthalpy 0.259288 Eh
Thermal correction to Gibbs Free Energy 0.201670 Eh
Sum of electronic and zero-point Energies -788.014316 Eh
Sum of electronic and thermal Energies -787.999748 Eh
Sum of electronic and thermal Enthalpies -787.998804 Eh
Sum of electronic and thermal Free Energies -788.056422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6673 3.0757 2.9769 4.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9887 -76.7600 -73.4421 -1.4387 -1.2778 -3.7392

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