GENERAL INFO

Title: 000152100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98995
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: -859.951276019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6114 3.8264 -0.7487 3.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8726 -76.3534 -75.6557 -4.4982 1.4737 0.0719

JOB |

Energies

Energy Value Units
SCF Done: -859.951219056 Eh
Zero-point correction 0.196438 Eh
Thermal correction to Energy 0.210657 Eh
Thermal correction to Enthalpy 0.211601 Eh
Thermal correction to Gibbs Free Energy 0.152010 Eh
Sum of electronic and zero-point Energies -859.754781 Eh
Sum of electronic and thermal Energies -859.740562 Eh
Sum of electronic and thermal Enthalpies -859.739618 Eh
Sum of electronic and thermal Free Energies -859.799209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6038 -3.8947 0.2047 3.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9516 -75.6468 -75.6135 4.5794 -0.9725 -0.3319

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