GENERAL INFO

Title: 000147156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78230
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: -859.950439477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0216 -2.4116 1.8751 3.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1485 -69.0297 -72.0224 -9.8807 7.8613 -5.6278

JOB |

Energies

Energy Value Units
SCF Done: -859.950475870 Eh
Zero-point correction 0.195456 Eh
Thermal correction to Energy 0.209363 Eh
Thermal correction to Enthalpy 0.210307 Eh
Thermal correction to Gibbs Free Energy 0.154567 Eh
Sum of electronic and zero-point Energies -859.755020 Eh
Sum of electronic and thermal Energies -859.741113 Eh
Sum of electronic and thermal Enthalpies -859.740169 Eh
Sum of electronic and thermal Free Energies -859.795909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9268 -2.7225 -1.5151 3.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6471 -68.2413 -73.6822 10.4160 6.3826 4.6371

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