GENERAL INFO

Title: 000202351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121292
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: -788.302537756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9702 -0.4278 -0.0859 1.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1461 -72.7521 -75.3983 -2.7278 -7.0001 -1.2365

JOB |

Energies

Energy Value Units
SCF Done: -788.302485842 Eh
Zero-point correction 0.242867 Eh
Thermal correction to Energy 0.256962 Eh
Thermal correction to Enthalpy 0.257906 Eh
Thermal correction to Gibbs Free Energy 0.201821 Eh
Sum of electronic and zero-point Energies -788.059619 Eh
Sum of electronic and thermal Energies -788.045524 Eh
Sum of electronic and thermal Enthalpies -788.044580 Eh
Sum of electronic and thermal Free Energies -788.100665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9774 0.4156 -0.0566 1.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2373 -72.5560 -72.6953 1.7683 7.0228 -0.4677

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