GENERAL INFO

Title: 000154718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 6 S 1
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: -1080.53820823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0874 -2.2929 -0.7583 3.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9157 -76.5647 -83.1751 5.6584 2.2506 2.9640

JOB |

Energies

Energy Value Units
SCF Done: -1080.53820615 Eh
Zero-point correction 0.118100 Eh
Thermal correction to Energy 0.132089 Eh
Thermal correction to Enthalpy 0.133033 Eh
Thermal correction to Gibbs Free Energy 0.074532 Eh
Sum of electronic and zero-point Energies -1080.420106 Eh
Sum of electronic and thermal Energies -1080.406117 Eh
Sum of electronic and thermal Enthalpies -1080.405173 Eh
Sum of electronic and thermal Free Energies -1080.463674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0803 2.3842 0.4194 3.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9860 -75.3925 -83.9352 -7.3219 -0.0537 1.9605

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