GENERAL INFO

Title: 000191409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 8 S 2
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: -1709.49783354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5570 2.8243 -2.5080 7.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0462 -139.0346 -124.1595 -15.1148 15.3599 -3.0989

JOB |

Energies

Energy Value Units
SCF Done: -1709.49780862 Eh
Zero-point correction 0.224774 Eh
Thermal correction to Energy 0.246889 Eh
Thermal correction to Enthalpy 0.247833 Eh
Thermal correction to Gibbs Free Energy 0.169105 Eh
Sum of electronic and zero-point Energies -1709.273035 Eh
Sum of electronic and thermal Energies -1709.250920 Eh
Sum of electronic and thermal Enthalpies -1709.249975 Eh
Sum of electronic and thermal Free Energies -1709.328703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4809 3.3013 -2.0874 7.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4238 -131.6933 -128.9732 -16.3963 7.8442 -6.4006

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