GENERAL INFO

Title: 000280539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176590
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: -2576.26566339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4795 1.6188 0.6341 4.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0237 -186.9945 -196.5380 -13.0657 -17.4057 3.6222

JOB |

Energies

Energy Value Units
SCF Done: -2576.26558884 Eh
Zero-point correction 0.367158 Eh
Thermal correction to Energy 0.396722 Eh
Thermal correction to Enthalpy 0.397666 Eh
Thermal correction to Gibbs Free Energy 0.304825 Eh
Sum of electronic and zero-point Energies -2575.898431 Eh
Sum of electronic and thermal Energies -2575.868867 Eh
Sum of electronic and thermal Enthalpies -2575.867923 Eh
Sum of electronic and thermal Free Energies -2575.960763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4618 -1.4995 -0.9643 4.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0077 -191.3278 -191.1995 7.5279 18.6717 5.1854

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