GENERAL INFO

Title: 000066348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: S 8
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: -3183.88268186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0035 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4489 -106.4508 -107.3567 0.0032 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3183.88280686 Eh
Zero-point correction 0.009310 Eh
Thermal correction to Energy 0.021886 Eh
Thermal correction to Enthalpy 0.022830 Eh
Thermal correction to Gibbs Free Energy -0.032022 Eh
Sum of electronic and zero-point Energies -3183.873497 Eh
Sum of electronic and thermal Energies -3183.860921 Eh
Sum of electronic and thermal Enthalpies -3183.859977 Eh
Sum of electronic and thermal Free Energies -3183.914829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0032 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4459 -106.4526 -107.3568 -0.0001 -0.0001 0.0000

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