GENERAL INFO

Title: 000051394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 2 N 2 S 1
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: -2086.17674064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1632 -2.9083 -1.5698 3.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5168 -141.3085 -151.0848 -0.4871 1.3333 0.8405

JOB |

Energies

Energy Value Units
SCF Done: -2086.17679279 Eh
Zero-point correction 0.331210 Eh
Thermal correction to Energy 0.353353 Eh
Thermal correction to Enthalpy 0.354297 Eh
Thermal correction to Gibbs Free Energy 0.277417 Eh
Sum of electronic and zero-point Energies -2085.845583 Eh
Sum of electronic and thermal Energies -2085.823440 Eh
Sum of electronic and thermal Enthalpies -2085.822496 Eh
Sum of electronic and thermal Free Energies -2085.899376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7896 2.2297 2.0246 3.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4548 -142.9047 -150.7294 -4.1433 -3.7058 2.2324

Report data Creative Commons License
This HTML file Creative Commons License