GENERAL INFO

Title: 000137499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70964
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: -788.259934844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0264 -4.1376 1.3310 4.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2277 -79.7686 -72.2328 -0.2751 -0.3372 2.8793

JOB |

Energies

Energy Value Units
SCF Done: -788.259783949 Eh
Zero-point correction 0.241827 Eh
Thermal correction to Energy 0.256459 Eh
Thermal correction to Enthalpy 0.257403 Eh
Thermal correction to Gibbs Free Energy 0.202302 Eh
Sum of electronic and zero-point Energies -788.017957 Eh
Sum of electronic and thermal Energies -788.003325 Eh
Sum of electronic and thermal Enthalpies -788.002381 Eh
Sum of electronic and thermal Free Energies -788.057482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 4.3415 -0.2163 4.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2195 -80.5006 -71.2726 0.1078 0.3101 0.2510

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