GENERAL INFO

Title: 000279747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClFN5O3S
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: -2152.77405700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3094 -1.0617 -2.6302 4.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8300 -185.1604 -190.6566 -17.1015 33.7155 2.9654

JOB |

Energies

Energy Value Units
SCF Done: -2152.77403999 Eh
Zero-point correction 0.352325 Eh
Thermal correction to Energy 0.381502 Eh
Thermal correction to Enthalpy 0.382447 Eh
Thermal correction to Gibbs Free Energy 0.288200 Eh
Sum of electronic and zero-point Energies -2152.421715 Eh
Sum of electronic and thermal Energies -2152.392538 Eh
Sum of electronic and thermal Enthalpies -2152.391593 Eh
Sum of electronic and thermal Free Energies -2152.485840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5002 2.1518 1.4573 4.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2492 -182.7894 -183.8728 25.5399 -10.4652 -0.9374

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