GENERAL INFO

Title: 000151948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 6 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: -1709.13916362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8141 4.7880 3.6290 6.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4377 -141.5603 -142.2473 -18.3440 -0.3779 0.4521

JOB |

Energies

Energy Value Units
SCF Done: -1709.13907734 Eh
Zero-point correction 0.197766 Eh
Thermal correction to Energy 0.217313 Eh
Thermal correction to Enthalpy 0.218257 Eh
Thermal correction to Gibbs Free Energy 0.148985 Eh
Sum of electronic and zero-point Energies -1708.941311 Eh
Sum of electronic and thermal Energies -1708.921765 Eh
Sum of electronic and thermal Enthalpies -1708.920820 Eh
Sum of electronic and thermal Free Energies -1708.990093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2382 4.8356 -3.1858 6.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1063 -137.8172 -141.2024 21.4189 0.6011 -1.9295

Report data Creative Commons License
This HTML file Creative Commons License