GENERAL INFO

Title: 000143545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 2 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: -781.314724119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7079 -0.0001 3.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2791 -61.2360 -63.6408 0.0000 -1.3734 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -781.314726830 Eh
Zero-point correction 0.128153 Eh
Thermal correction to Energy 0.137929 Eh
Thermal correction to Enthalpy 0.138873 Eh
Thermal correction to Gibbs Free Energy 0.092801 Eh
Sum of electronic and zero-point Energies -781.186574 Eh
Sum of electronic and thermal Energies -781.176798 Eh
Sum of electronic and thermal Enthalpies -781.175854 Eh
Sum of electronic and thermal Free Energies -781.221926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7080 0.0001 3.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1912 -59.9564 -63.7285 0.0000 -0.0276 0.0000

Report data Creative Commons License
This HTML file Creative Commons License