GENERAL INFO

Title: 000111801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 6 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: -1876.73580256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0039 -6.1949 6.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3278 -97.3590 -119.3516 -0.0237 -0.0083 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1876.73574891 Eh
Zero-point correction 0.124411 Eh
Thermal correction to Energy 0.138171 Eh
Thermal correction to Enthalpy 0.139115 Eh
Thermal correction to Gibbs Free Energy 0.082824 Eh
Sum of electronic and zero-point Energies -1876.611338 Eh
Sum of electronic and thermal Energies -1876.597578 Eh
Sum of electronic and thermal Enthalpies -1876.596634 Eh
Sum of electronic and thermal Free Energies -1876.652925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0044 6.1948 6.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3190 -97.3711 -118.4645 -0.0081 -0.0118 0.0075

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