GENERAL INFO

Title: 000294546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18S2
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: -1111.15601097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5297 -82.1717 -80.3357 6.6873 -0.1264 0.0516

JOB |

Energies

Energy Value Units
SCF Done: -1111.15600787 Eh
Zero-point correction 0.243601 Eh
Thermal correction to Energy 0.258884 Eh
Thermal correction to Enthalpy 0.259828 Eh
Thermal correction to Gibbs Free Energy 0.196358 Eh
Sum of electronic and zero-point Energies -1110.912407 Eh
Sum of electronic and thermal Energies -1110.897124 Eh
Sum of electronic and thermal Enthalpies -1110.896180 Eh
Sum of electronic and thermal Free Energies -1110.959650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6896 -82.0134 -80.3343 -6.8823 0.0054 0.0035

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