GENERAL INFO

Title: 000051755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 Cl 2 N 2 O 1 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: -2427.69928017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3659 2.8657 1.5242 3.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8785 -221.6957 -195.9586 -12.5963 -1.9186 -7.5143

JOB |

Energies

Energy Value Units
SCF Done: -2427.69913824 Eh
Zero-point correction 0.376470 Eh
Thermal correction to Energy 0.403109 Eh
Thermal correction to Enthalpy 0.404053 Eh
Thermal correction to Gibbs Free Energy 0.312648 Eh
Sum of electronic and zero-point Energies -2427.322669 Eh
Sum of electronic and thermal Energies -2427.296029 Eh
Sum of electronic and thermal Enthalpies -2427.295085 Eh
Sum of electronic and thermal Free Energies -2427.386490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2925 -3.0672 1.0820 3.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0563 -224.5511 -194.3568 -10.5013 -0.5053 3.5791

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