GENERAL INFO

Title: 000248841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O8S2
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: -1710.78165389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2854 0.5176 0.5711 1.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8371 -106.2685 -125.3334 -4.6939 -15.3332 -6.2830

JOB |

Energies

Energy Value Units
SCF Done: -1710.78147262 Eh
Zero-point correction 0.249352 Eh
Thermal correction to Energy 0.271434 Eh
Thermal correction to Enthalpy 0.272378 Eh
Thermal correction to Gibbs Free Energy 0.197389 Eh
Sum of electronic and zero-point Energies -1710.532121 Eh
Sum of electronic and thermal Energies -1710.510039 Eh
Sum of electronic and thermal Enthalpies -1710.509095 Eh
Sum of electronic and thermal Free Energies -1710.584084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2406 1.3095 -0.6888 1.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7540 -142.8941 -121.7566 -14.4710 -9.1940 -10.8527

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