GENERAL INFO

Title: 000139340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1193.90974429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.6134 0.0000 0.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0868 -40.6400 -37.9805 -0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1193.90974429 Eh
Zero-point correction 0.002544 Eh
Thermal correction to Energy 0.006459 Eh
Thermal correction to Enthalpy 0.007404 Eh
Thermal correction to Gibbs Free Energy -0.025367 Eh
Sum of electronic and zero-point Energies -1193.907200 Eh
Sum of electronic and thermal Energies -1193.903285 Eh
Sum of electronic and thermal Enthalpies -1193.902341 Eh
Sum of electronic and thermal Free Energies -1193.935111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.6134 0.0000 0.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0868 -40.6400 -37.9805 0.0000 0.0000 0.0000

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