GENERAL INFO

Title: 000103838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 5 O 3 S 2
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: -2527.85471181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4438 -5.0971 3.8550 9.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5789 -199.6371 -207.1332 -13.1130 3.9431 7.0949

JOB |

Energies

Energy Value Units
SCF Done: -2527.85469580 Eh
Zero-point correction 0.379010 Eh
Thermal correction to Energy 0.407421 Eh
Thermal correction to Enthalpy 0.408366 Eh
Thermal correction to Gibbs Free Energy 0.315488 Eh
Sum of electronic and zero-point Energies -2527.475686 Eh
Sum of electronic and thermal Energies -2527.447274 Eh
Sum of electronic and thermal Enthalpies -2527.446330 Eh
Sum of electronic and thermal Free Energies -2527.539208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2486 5.4166 -3.7404 9.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8550 -200.0990 -206.7621 12.4326 -1.9734 8.0312

Report data Creative Commons License
This HTML file Creative Commons License