GENERAL INFO

Title: 000278693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24Cl2FN5O2S
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: -2654.77246295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3472 -7.0094 2.1254 8.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.9471 -208.7349 -209.8193 -35.2782 -2.9717 -1.2251

JOB |

Energies

Energy Value Units
SCF Done: -2654.77239342 Eh
Zero-point correction 0.423090 Eh
Thermal correction to Energy 0.456495 Eh
Thermal correction to Enthalpy 0.457439 Eh
Thermal correction to Gibbs Free Energy 0.351622 Eh
Sum of electronic and zero-point Energies -2654.349303 Eh
Sum of electronic and thermal Energies -2654.315899 Eh
Sum of electronic and thermal Enthalpies -2654.314955 Eh
Sum of electronic and thermal Free Energies -2654.420772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3732 -7.3089 0.2407 8.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.0223 -206.4442 -210.5451 -28.4723 -13.0857 -1.6717

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