GENERAL INFO

Title: 000290237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN2S
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: -1392.52204167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3959 -0.6821 -0.0646 3.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9363 -109.6645 -101.9326 -2.1584 -0.0891 -0.1688

JOB |

Energies

Energy Value Units
SCF Done: -1392.52209778 Eh
Zero-point correction 0.197166 Eh
Thermal correction to Energy 0.210617 Eh
Thermal correction to Enthalpy 0.211562 Eh
Thermal correction to Gibbs Free Energy 0.156415 Eh
Sum of electronic and zero-point Energies -1392.324931 Eh
Sum of electronic and thermal Energies -1392.311480 Eh
Sum of electronic and thermal Enthalpies -1392.310536 Eh
Sum of electronic and thermal Free Energies -1392.365683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4297 -0.4829 0.0597 3.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3214 -109.2704 -101.9326 3.1068 -0.1044 0.1597

Report data Creative Commons License
This HTML file Creative Commons License