GENERAL INFO

Title: 000222480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2S
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: -862.286897239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5031 0.1848 0.0124 0.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3468 -83.4703 -75.1716 3.2195 0.0381 -0.2257

JOB |

Energies

Energy Value Units
SCF Done: -862.286898095 Eh
Zero-point correction 0.228441 Eh
Thermal correction to Energy 0.243164 Eh
Thermal correction to Enthalpy 0.244109 Eh
Thermal correction to Gibbs Free Energy 0.182817 Eh
Sum of electronic and zero-point Energies -862.058457 Eh
Sum of electronic and thermal Energies -862.043734 Eh
Sum of electronic and thermal Enthalpies -862.042790 Eh
Sum of electronic and thermal Free Energies -862.104081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5051 0.1797 -0.0085 0.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3247 -83.5147 -75.1656 -3.0454 -0.0263 -0.0145

Report data Creative Commons License
This HTML file Creative Commons License