GENERAL INFO

Title: 000081776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -3499.09557027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9101 -5.1030 -0.3307 5.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0806 -159.9337 -161.3473 -3.4130 -3.4049 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -3499.09541616 Eh
Zero-point correction 0.248338 Eh
Thermal correction to Energy 0.273948 Eh
Thermal correction to Enthalpy 0.274892 Eh
Thermal correction to Gibbs Free Energy 0.187492 Eh
Sum of electronic and zero-point Energies -3498.847078 Eh
Sum of electronic and thermal Energies -3498.821468 Eh
Sum of electronic and thermal Enthalpies -3498.820524 Eh
Sum of electronic and thermal Free Energies -3498.907924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6823 4.5666 0.4644 5.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9176 -152.8791 -161.1601 1.4962 4.0102 0.8521

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