GENERAL INFO

Title: 000000562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 3 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: -857.701852762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7653 -0.1020 0.0299 0.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8214 -72.8882 -68.4916 1.3539 -0.1718 -0.0431

JOB |

Energies

Energy Value Units
SCF Done: -857.701840710 Eh
Zero-point correction 0.153331 Eh
Thermal correction to Energy 0.164878 Eh
Thermal correction to Enthalpy 0.165822 Eh
Thermal correction to Gibbs Free Energy 0.114368 Eh
Sum of electronic and zero-point Energies -857.548510 Eh
Sum of electronic and thermal Energies -857.536963 Eh
Sum of electronic and thermal Enthalpies -857.536018 Eh
Sum of electronic and thermal Free Energies -857.587473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7625 0.1197 0.0326 0.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4689 -72.7955 -68.4899 1.6409 0.1857 0.0462

Report data Creative Commons License
This HTML file Creative Commons License