GENERAL INFO

Title: 000258507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O6S4
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: -2504.95367001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 1.2320 -0.0020 1.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8431 -147.7222 -154.5141 0.0329 33.5109 -0.0327

JOB |

Energies

Energy Value Units
SCF Done: -2504.95362384 Eh
Zero-point correction 0.197116 Eh
Thermal correction to Energy 0.221245 Eh
Thermal correction to Enthalpy 0.222189 Eh
Thermal correction to Gibbs Free Energy 0.138844 Eh
Sum of electronic and zero-point Energies -2504.756508 Eh
Sum of electronic and thermal Energies -2504.732379 Eh
Sum of electronic and thermal Enthalpies -2504.731435 Eh
Sum of electronic and thermal Free Energies -2504.814779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0024 -1.2314 1.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5819 -145.7775 -148.3593 31.3476 0.0457 -0.0068

Report data Creative Commons License
This HTML file Creative Commons License