GENERAL INFO

Title: 000081774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 S 6
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: -2703.12349021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9237 -2.0901 -1.5343 2.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8123 -134.9317 -134.9010 5.7422 3.9775 -0.4508

JOB |

Energies

Energy Value Units
SCF Done: -2703.12343217 Eh
Zero-point correction 0.245756 Eh
Thermal correction to Energy 0.266721 Eh
Thermal correction to Enthalpy 0.267666 Eh
Thermal correction to Gibbs Free Energy 0.193429 Eh
Sum of electronic and zero-point Energies -2702.877676 Eh
Sum of electronic and thermal Energies -2702.856711 Eh
Sum of electronic and thermal Enthalpies -2702.855767 Eh
Sum of electronic and thermal Free Energies -2702.930003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9961 2.2656 1.2055 2.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0324 -133.3276 -134.3350 -6.8350 -2.9272 0.4322

Report data Creative Commons License
This HTML file Creative Commons License