GENERAL INFO

Title: 000066534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1934.35650000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0008 -2.8925 2.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6710 -162.1858 -154.6557 -9.4183 -0.0011 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1934.35652197 Eh
Zero-point correction 0.195178 Eh
Thermal correction to Energy 0.217917 Eh
Thermal correction to Enthalpy 0.218861 Eh
Thermal correction to Gibbs Free Energy 0.141653 Eh
Sum of electronic and zero-point Energies -1934.161344 Eh
Sum of electronic and thermal Energies -1934.138605 Eh
Sum of electronic and thermal Enthalpies -1934.137661 Eh
Sum of electronic and thermal Free Energies -1934.214868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 2.8925 2.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2024 -161.6535 -154.8238 9.0430 0.0011 -0.0021

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