GENERAL INFO

Title: 000082266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 7 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: -1231.87509863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4183 2.1888 -2.4672 4.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1106 -103.7122 -101.7507 -14.2865 -8.7016 0.7637

JOB |

Energies

Energy Value Units
SCF Done: -1231.87509669 Eh
Zero-point correction 0.134946 Eh
Thermal correction to Energy 0.150908 Eh
Thermal correction to Enthalpy 0.151852 Eh
Thermal correction to Gibbs Free Energy 0.090429 Eh
Sum of electronic and zero-point Energies -1231.740151 Eh
Sum of electronic and thermal Energies -1231.724189 Eh
Sum of electronic and thermal Enthalpies -1231.723245 Eh
Sum of electronic and thermal Free Energies -1231.784668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1125 -2.4582 2.4941 4.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0094 -102.1737 -103.0764 15.0416 8.2513 0.5202

Report data Creative Commons License
This HTML file Creative Commons License