GENERAL INFO

Title: 000272331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25Cl2N3O2S
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: -2560.38681199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3153 -0.2452 3.7404 3.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4073 -180.9394 -219.3506 -28.5393 -6.4499 -13.7638

JOB |

Energies

Energy Value Units
SCF Done: -2560.38664464 Eh
Zero-point correction 0.438020 Eh
Thermal correction to Energy 0.469587 Eh
Thermal correction to Enthalpy 0.470532 Eh
Thermal correction to Gibbs Free Energy 0.367794 Eh
Sum of electronic and zero-point Energies -2559.948624 Eh
Sum of electronic and thermal Energies -2559.917057 Eh
Sum of electronic and thermal Enthalpies -2559.916113 Eh
Sum of electronic and thermal Free Energies -2560.018851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0755 2.0507 -3.1519 3.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4833 -185.5821 -229.3241 17.1728 7.2908 2.2718

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