GENERAL INFO

Title: 000279531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2FN5O2S
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: -2576.27011976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5305 8.5627 1.9963 9.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7576 -203.5379 -194.2068 -31.4299 5.1023 7.2938

JOB |

Energies

Energy Value Units
SCF Done: -2576.27010205 Eh
Zero-point correction 0.367169 Eh
Thermal correction to Energy 0.397669 Eh
Thermal correction to Enthalpy 0.398613 Eh
Thermal correction to Gibbs Free Energy 0.301205 Eh
Sum of electronic and zero-point Energies -2575.902933 Eh
Sum of electronic and thermal Energies -2575.872433 Eh
Sum of electronic and thermal Enthalpies -2575.871489 Eh
Sum of electronic and thermal Free Energies -2575.968897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2616 8.1063 -2.7118 9.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9144 -197.4875 -192.5861 26.9427 3.5401 -6.1681

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