GENERAL INFO

Title: 000080046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 S 3
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: -1430.65801493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 1.9887 0.0057 1.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0401 -80.9054 -82.4967 -0.0060 3.4105 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1430.65799643 Eh
Zero-point correction 0.188623 Eh
Thermal correction to Energy 0.202623 Eh
Thermal correction to Enthalpy 0.203567 Eh
Thermal correction to Gibbs Free Energy 0.146128 Eh
Sum of electronic and zero-point Energies -1430.469373 Eh
Sum of electronic and thermal Energies -1430.455374 Eh
Sum of electronic and thermal Enthalpies -1430.454429 Eh
Sum of electronic and thermal Free Energies -1430.511868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 1.9887 0.0004 1.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3555 -79.6860 -82.1817 -0.0030 4.0495 0.0015

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