GENERAL INFO

Title: 000219978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O4S2
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: -1490.23110707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2186 2.2134 -2.2057 4.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2744 -105.1192 -114.7891 -3.4677 -2.7520 5.4304

JOB |

Energies

Energy Value Units
SCF Done: -1490.23114438 Eh
Zero-point correction 0.315370 Eh
Thermal correction to Energy 0.336178 Eh
Thermal correction to Enthalpy 0.337122 Eh
Thermal correction to Gibbs Free Energy 0.263915 Eh
Sum of electronic and zero-point Energies -1489.915774 Eh
Sum of electronic and thermal Energies -1489.894966 Eh
Sum of electronic and thermal Enthalpies -1489.894022 Eh
Sum of electronic and thermal Free Energies -1489.967229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4005 -1.8006 -2.3060 4.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7668 -103.6772 -115.3824 -2.9207 2.1506 -4.3248

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