GENERAL INFO

Title: 000229583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O3S
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: -858.768973273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1956 -7.2186 -0.1112 7.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0515 -74.1432 -72.4723 -5.0840 0.8249 -0.1586

JOB |

Energies

Energy Value Units
SCF Done: -858.768949831 Eh
Zero-point correction 0.174284 Eh
Thermal correction to Energy 0.186616 Eh
Thermal correction to Enthalpy 0.187560 Eh
Thermal correction to Gibbs Free Energy 0.136675 Eh
Sum of electronic and zero-point Energies -858.594666 Eh
Sum of electronic and thermal Energies -858.582334 Eh
Sum of electronic and thermal Enthalpies -858.581390 Eh
Sum of electronic and thermal Free Energies -858.632274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0087 6.9178 0.1918 7.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7181 -71.7000 -72.4703 4.9289 -0.7934 -0.2328

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