GENERAL INFO

Title: 000036988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 4 S 4
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: -2207.54525848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0514 -0.0779 -1.4611 1.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6151 -131.5622 -138.0004 -32.3865 1.6294 -0.4033

JOB |

Energies

Energy Value Units
SCF Done: -2207.54526332 Eh
Zero-point correction 0.258629 Eh
Thermal correction to Energy 0.281722 Eh
Thermal correction to Enthalpy 0.282667 Eh
Thermal correction to Gibbs Free Energy 0.199393 Eh
Sum of electronic and zero-point Energies -2207.286634 Eh
Sum of electronic and thermal Energies -2207.263541 Eh
Sum of electronic and thermal Enthalpies -2207.262597 Eh
Sum of electronic and thermal Free Energies -2207.345870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0513 -1.4628 0.0282 1.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3377 -137.9294 -131.8144 0.7283 32.3969 0.0655

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