GENERAL INFO

Title: 000214142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12ClN3O5S2
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: -2525.78242960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0544 -7.2998 2.5686 7.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9849 -190.2959 -204.0582 3.6621 -21.7394 2.3549

JOB |

Energies

Energy Value Units
SCF Done: -2525.78245384 Eh
Zero-point correction 0.276421 Eh
Thermal correction to Energy 0.303656 Eh
Thermal correction to Enthalpy 0.304600 Eh
Thermal correction to Gibbs Free Energy 0.214055 Eh
Sum of electronic and zero-point Energies -2525.506033 Eh
Sum of electronic and thermal Energies -2525.478798 Eh
Sum of electronic and thermal Enthalpies -2525.477854 Eh
Sum of electronic and thermal Free Energies -2525.568399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4279 7.7580 -0.7933 7.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1462 -192.2557 -202.4976 -3.6753 20.5780 3.6434

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