GENERAL INFO

Title: 000282510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2S
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: -916.304611533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2032 -0.1034 0.0882 1.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4283 -80.7277 -80.3776 -10.5022 -2.7411 3.5334

JOB |

Energies

Energy Value Units
SCF Done: -916.304586959 Eh
Zero-point correction 0.222081 Eh
Thermal correction to Energy 0.236496 Eh
Thermal correction to Enthalpy 0.237440 Eh
Thermal correction to Gibbs Free Energy 0.178218 Eh
Sum of electronic and zero-point Energies -916.082506 Eh
Sum of electronic and thermal Energies -916.068091 Eh
Sum of electronic and thermal Enthalpies -916.067147 Eh
Sum of electronic and thermal Free Energies -916.126369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1968 0.0443 0.1814 1.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8668 -79.7395 -82.8684 -10.2149 2.4327 2.0926

Report data Creative Commons License
This HTML file Creative Commons License