GENERAL INFO

Title: 000222951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2O3S
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: -852.927181461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4469 -0.5741 0.0014 6.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8945 -71.3281 -62.9020 -1.5655 -0.0034 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -852.927156355 Eh
Zero-point correction 0.066698 Eh
Thermal correction to Energy 0.074360 Eh
Thermal correction to Enthalpy 0.075304 Eh
Thermal correction to Gibbs Free Energy 0.033779 Eh
Sum of electronic and zero-point Energies -852.860458 Eh
Sum of electronic and thermal Energies -852.852796 Eh
Sum of electronic and thermal Enthalpies -852.851852 Eh
Sum of electronic and thermal Free Energies -852.893378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9901 -2.4509 0.0014 6.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2962 -69.1434 -62.9015 -3.9891 -0.0033 0.0012

Report data Creative Commons License
This HTML file Creative Commons License