GENERAL INFO

Title: 000049939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -938.454234342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2590 2.5614 -0.1475 4.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6597 -88.3240 -88.6526 9.5767 -1.0996 -0.4125

JOB |

Energies

Energy Value Units
SCF Done: -938.454233561 Eh
Zero-point correction 0.252284 Eh
Thermal correction to Energy 0.268944 Eh
Thermal correction to Enthalpy 0.269888 Eh
Thermal correction to Gibbs Free Energy 0.205697 Eh
Sum of electronic and zero-point Energies -938.201950 Eh
Sum of electronic and thermal Energies -938.185290 Eh
Sum of electronic and thermal Enthalpies -938.184346 Eh
Sum of electronic and thermal Free Energies -938.248537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2335 2.5969 -0.0676 4.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6520 -88.5331 -88.7226 8.9553 -0.7574 -0.0896

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