GENERAL INFO

Title: 000150335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100015
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: -859.957914802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0274 -3.5251 0.8420 3.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3368 -75.4437 -75.8438 2.4889 -0.7063 0.3959

JOB |

Energies

Energy Value Units
SCF Done: -859.957884735 Eh
Zero-point correction 0.195919 Eh
Thermal correction to Energy 0.209980 Eh
Thermal correction to Enthalpy 0.210924 Eh
Thermal correction to Gibbs Free Energy 0.153660 Eh
Sum of electronic and zero-point Energies -859.761965 Eh
Sum of electronic and thermal Energies -859.747905 Eh
Sum of electronic and thermal Enthalpies -859.746961 Eh
Sum of electronic and thermal Free Energies -859.804225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0761 3.5738 -0.5084 3.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3482 -75.0163 -75.7684 -2.1626 0.7299 0.4400

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