GENERAL INFO

Title: 000081426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -860.011170237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2818 0.6952 -1.6787 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8033 -74.8661 -68.4849 3.5545 -3.9988 -2.8603

JOB |

Energies

Energy Value Units
SCF Done: -860.011186090 Eh
Zero-point correction 0.196354 Eh
Thermal correction to Energy 0.210443 Eh
Thermal correction to Enthalpy 0.211387 Eh
Thermal correction to Gibbs Free Energy 0.152926 Eh
Sum of electronic and zero-point Energies -859.814832 Eh
Sum of electronic and thermal Energies -859.800743 Eh
Sum of electronic and thermal Enthalpies -859.799799 Eh
Sum of electronic and thermal Free Energies -859.858260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5172 1.6250 0.0202 2.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9618 -64.5531 -76.0985 3.5960 1.2001 -0.7412

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