GENERAL INFO

Title: 000239835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO2S
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: -956.791656813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0524 1.1833 -0.4893 1.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2317 -89.5515 -89.7382 1.2844 6.9454 -2.6533

JOB |

Energies

Energy Value Units
SCF Done: -956.791603789 Eh
Zero-point correction 0.271496 Eh
Thermal correction to Energy 0.288936 Eh
Thermal correction to Enthalpy 0.289880 Eh
Thermal correction to Gibbs Free Energy 0.223377 Eh
Sum of electronic and zero-point Energies -956.520108 Eh
Sum of electronic and thermal Energies -956.502667 Eh
Sum of electronic and thermal Enthalpies -956.501723 Eh
Sum of electronic and thermal Free Energies -956.568227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5184 1.0470 -0.5277 1.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3090 -86.7850 -91.1469 5.5480 5.9087 -0.5741

Report data Creative Commons License
This HTML file Creative Commons License