GENERAL INFO

Title: 000041385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 4 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: -1330.50663016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -1.5496 0.0100 1.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3939 -65.9595 -99.2497 0.0091 -2.0356 0.0314

JOB |

Energies

Energy Value Units
SCF Done: -1330.50663690 Eh
Zero-point correction 0.154748 Eh
Thermal correction to Energy 0.169559 Eh
Thermal correction to Enthalpy 0.170503 Eh
Thermal correction to Gibbs Free Energy 0.112721 Eh
Sum of electronic and zero-point Energies -1330.351889 Eh
Sum of electronic and thermal Energies -1330.337078 Eh
Sum of electronic and thermal Enthalpies -1330.336134 Eh
Sum of electronic and thermal Free Energies -1330.393916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 1.5496 -0.0103 1.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2936 -65.7756 -99.3498 -0.0056 2.3978 0.0251

Report data Creative Commons License
This HTML file Creative Commons License