GENERAL INFO

Title: 000009002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 8 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: -1628.68541332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3602 6.8383 -0.3446 6.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5959 -98.4384 -112.8103 2.9642 16.2981 3.4999

JOB |

Energies

Energy Value Units
SCF Done: -1628.68540369 Eh
Zero-point correction 0.125007 Eh
Thermal correction to Energy 0.143107 Eh
Thermal correction to Enthalpy 0.144051 Eh
Thermal correction to Gibbs Free Energy 0.078241 Eh
Sum of electronic and zero-point Energies -1628.560396 Eh
Sum of electronic and thermal Energies -1628.542297 Eh
Sum of electronic and thermal Enthalpies -1628.541353 Eh
Sum of electronic and thermal Free Energies -1628.607162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4972 6.8213 0.4833 6.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9070 -95.8650 -114.7896 -3.5225 16.1504 -2.9948

Report data Creative Commons License
This HTML file Creative Commons License