GENERAL INFO

Title: 000216928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O2S
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: -1503.51346885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4161 2.8506 0.9663 3.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0846 -112.0348 -110.5173 3.5111 1.0036 -1.8061

JOB |

Energies

Energy Value Units
SCF Done: -1503.51344993 Eh
Zero-point correction 0.174754 Eh
Thermal correction to Energy 0.189941 Eh
Thermal correction to Enthalpy 0.190885 Eh
Thermal correction to Gibbs Free Energy 0.129546 Eh
Sum of electronic and zero-point Energies -1503.338696 Eh
Sum of electronic and thermal Energies -1503.323509 Eh
Sum of electronic and thermal Enthalpies -1503.322565 Eh
Sum of electronic and thermal Free Energies -1503.383904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3198 3.0448 0.2268 3.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8255 -112.2445 -109.2369 -3.4703 2.6940 0.7084

Report data Creative Commons License
This HTML file Creative Commons License