GENERAL INFO

Title: 000062506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Cl 4 N 2 O 5 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: -3453.06904430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3384 -0.8861 -0.7357 8.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7422 -237.5152 -207.9030 3.0402 -3.3376 -4.7922

JOB |

Energies

Energy Value Units
SCF Done: -3453.06899583 Eh
Zero-point correction 0.275688 Eh
Thermal correction to Energy 0.305409 Eh
Thermal correction to Enthalpy 0.306353 Eh
Thermal correction to Gibbs Free Energy 0.211603 Eh
Sum of electronic and zero-point Energies -3452.793308 Eh
Sum of electronic and thermal Energies -3452.763587 Eh
Sum of electronic and thermal Enthalpies -3452.762643 Eh
Sum of electronic and thermal Free Energies -3452.857392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3084 -0.9001 1.0185 8.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0193 -236.8200 -209.0501 3.9008 5.9090 -0.7294

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