GENERAL INFO

Title: 000281406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18ClN5O4S
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: -2241.68242457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7409 4.5269 -1.9379 4.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.8529 -197.2442 -191.7338 -41.0304 -7.9928 7.9085

JOB |

Energies

Energy Value Units
SCF Done: -2241.68243222 Eh
Zero-point correction 0.356825 Eh
Thermal correction to Energy 0.387463 Eh
Thermal correction to Enthalpy 0.388408 Eh
Thermal correction to Gibbs Free Energy 0.288102 Eh
Sum of electronic and zero-point Energies -2241.325607 Eh
Sum of electronic and thermal Energies -2241.294969 Eh
Sum of electronic and thermal Enthalpies -2241.294025 Eh
Sum of electronic and thermal Free Energies -2241.394330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4179 3.0577 3.6659 4.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0990 -192.5439 -200.7676 40.4310 17.4336 -12.3000

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