GENERAL INFO

Title: 000296644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10OS
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: -783.520712523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3977 0.4325 2.0524 3.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9492 -59.1233 -68.5636 0.8829 1.5416 -0.5136

JOB |

Energies

Energy Value Units
SCF Done: -783.520697540 Eh
Zero-point correction 0.161317 Eh
Thermal correction to Energy 0.169987 Eh
Thermal correction to Enthalpy 0.170932 Eh
Thermal correction to Gibbs Free Energy 0.127794 Eh
Sum of electronic and zero-point Energies -783.359381 Eh
Sum of electronic and thermal Energies -783.350710 Eh
Sum of electronic and thermal Enthalpies -783.349766 Eh
Sum of electronic and thermal Free Energies -783.392903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3292 0.4425 -2.1601 3.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2508 -59.1732 -67.6975 -0.9805 1.7394 0.6079

Report data Creative Commons License
This HTML file Creative Commons License