GENERAL INFO

Title: 000105879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 4 S 3
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: -1885.83304491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 0.1640 -0.0201 0.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4673 -129.8655 -127.9236 -1.5669 25.3941 -0.4602

JOB |

Energies

Energy Value Units
SCF Done: -1885.83306485 Eh
Zero-point correction 0.268150 Eh
Thermal correction to Energy 0.290331 Eh
Thermal correction to Enthalpy 0.291275 Eh
Thermal correction to Gibbs Free Energy 0.208689 Eh
Sum of electronic and zero-point Energies -1885.564915 Eh
Sum of electronic and thermal Energies -1885.542734 Eh
Sum of electronic and thermal Enthalpies -1885.541790 Eh
Sum of electronic and thermal Free Energies -1885.624376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0197 0.0254 0.1637 0.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1461 -126.2022 -129.8852 -26.8488 0.1942 -0.0664

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