GENERAL INFO

Title: 000287579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3S
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: -975.480052551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3879 -2.3042 2.8496 3.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8003 -77.2328 -97.2184 -4.6695 13.4875 3.3581

JOB |

Energies

Energy Value Units
SCF Done: -975.480075016 Eh
Zero-point correction 0.236672 Eh
Thermal correction to Energy 0.253420 Eh
Thermal correction to Enthalpy 0.254364 Eh
Thermal correction to Gibbs Free Energy 0.188669 Eh
Sum of electronic and zero-point Energies -975.243403 Eh
Sum of electronic and thermal Energies -975.226655 Eh
Sum of electronic and thermal Enthalpies -975.225711 Eh
Sum of electronic and thermal Free Energies -975.291406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6632 0.3785 -3.5278 3.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0782 -83.6336 -87.3111 -6.1627 12.3671 8.2531

Report data Creative Commons License
This HTML file Creative Commons License