GENERAL INFO

Title: 000279527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175415
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: -2576.27732254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1888 -1.5747 -2.3204 6.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1114 -194.8126 -195.9036 -9.7997 -7.5631 2.2576

JOB |

Energies

Energy Value Units
SCF Done: -2576.27731760 Eh
Zero-point correction 0.367249 Eh
Thermal correction to Energy 0.397837 Eh
Thermal correction to Enthalpy 0.398781 Eh
Thermal correction to Gibbs Free Energy 0.301813 Eh
Sum of electronic and zero-point Energies -2575.910069 Eh
Sum of electronic and thermal Energies -2575.879481 Eh
Sum of electronic and thermal Enthalpies -2575.878537 Eh
Sum of electronic and thermal Free Energies -2575.975505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1236 -2.1052 -2.0567 6.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8461 -193.2667 -196.2575 -10.0281 -6.7461 2.4594

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