GENERAL INFO

Title: 000230249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O10S2
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: -1859.89852244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3087 -6.9210 -0.0695 6.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3743 -124.8738 -131.9115 1.0123 13.1936 -0.5324

JOB |

Energies

Energy Value Units
SCF Done: -1859.89858247 Eh
Zero-point correction 0.233679 Eh
Thermal correction to Energy 0.257879 Eh
Thermal correction to Enthalpy 0.258823 Eh
Thermal correction to Gibbs Free Energy 0.179079 Eh
Sum of electronic and zero-point Energies -1859.664903 Eh
Sum of electronic and thermal Energies -1859.640703 Eh
Sum of electronic and thermal Enthalpies -1859.639759 Eh
Sum of electronic and thermal Free Energies -1859.719503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7220 -1.6765 0.0171 6.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3459 -155.0775 -127.0600 8.7314 1.7044 -6.9621

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