GENERAL INFO

Title: 000242566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2N4O2S
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: -2459.98948164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0510 8.3213 1.9576 9.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2670 -208.4048 -203.5429 24.9018 -5.9955 -0.5506

JOB |

Energies

Energy Value Units
SCF Done: -2459.98950701 Eh
Zero-point correction 0.365807 Eh
Thermal correction to Energy 0.394615 Eh
Thermal correction to Enthalpy 0.395560 Eh
Thermal correction to Gibbs Free Energy 0.297818 Eh
Sum of electronic and zero-point Energies -2459.623700 Eh
Sum of electronic and thermal Energies -2459.594892 Eh
Sum of electronic and thermal Enthalpies -2459.593947 Eh
Sum of electronic and thermal Free Energies -2459.691689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4595 2.2948 -4.6659 9.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8758 -189.8496 -188.2710 -18.6694 7.3337 -25.2700

Report data Creative Commons License
This HTML file Creative Commons License