GENERAL INFO

Title: 000278973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23Cl4N3O2S
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: -3479.13960318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9216 0.7045 -2.7498 4.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5190 -205.8188 -250.9145 38.9625 3.1518 5.7795

JOB |

Energies

Energy Value Units
SCF Done: -3479.13958075 Eh
Zero-point correction 0.419097 Eh
Thermal correction to Energy 0.453079 Eh
Thermal correction to Enthalpy 0.454023 Eh
Thermal correction to Gibbs Free Energy 0.347036 Eh
Sum of electronic and zero-point Energies -3478.720484 Eh
Sum of electronic and thermal Energies -3478.686502 Eh
Sum of electronic and thermal Enthalpies -3478.685558 Eh
Sum of electronic and thermal Free Energies -3478.792544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5140 -0.0130 -3.3306 4.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8361 -213.8425 -252.3887 38.1673 7.3602 4.9474

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