GENERAL INFO

Title: 000017696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1429.44724069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5438 -2.7397 2.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5533 -75.9829 -80.1156 0.0000 -0.0001 -0.1556

JOB |

Energies

Energy Value Units
SCF Done: -1429.44725286 Eh
Zero-point correction 0.168063 Eh
Thermal correction to Energy 0.179744 Eh
Thermal correction to Enthalpy 0.180688 Eh
Thermal correction to Gibbs Free Energy 0.130952 Eh
Sum of electronic and zero-point Energies -1429.279190 Eh
Sum of electronic and thermal Energies -1429.267509 Eh
Sum of electronic and thermal Enthalpies -1429.266565 Eh
Sum of electronic and thermal Free Energies -1429.316300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4442 2.7576 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5535 -75.9732 -79.5637 0.0000 0.0000 0.0518

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