GENERAL INFO

Title: 000065647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 Cl 2 N 2 O 3 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: -2577.86988526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8833 -7.6912 2.8355 8.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4359 -201.0436 -223.9326 -18.1652 -0.6179 11.0055

JOB |

Energies

Energy Value Units
SCF Done: -2577.86975887 Eh
Zero-point correction 0.382148 Eh
Thermal correction to Energy 0.411329 Eh
Thermal correction to Enthalpy 0.412273 Eh
Thermal correction to Gibbs Free Energy 0.318207 Eh
Sum of electronic and zero-point Energies -2577.487611 Eh
Sum of electronic and thermal Energies -2577.458430 Eh
Sum of electronic and thermal Enthalpies -2577.457486 Eh
Sum of electronic and thermal Free Energies -2577.551552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5913 8.0002 0.1490 8.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8039 -208.9308 -213.7573 -15.0508 5.3647 -18.2972

Report data Creative Commons License
This HTML file Creative Commons License