GENERAL INFO

Title: 000279755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2FN5O3S
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: -2612.14250616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2214 -1.0509 -2.1346 4.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.6794 -196.4737 -202.8114 -16.2788 30.1759 2.7863

JOB |

Energies

Energy Value Units
SCF Done: -2612.14245607 Eh
Zero-point correction 0.342723 Eh
Thermal correction to Energy 0.373113 Eh
Thermal correction to Enthalpy 0.374057 Eh
Thermal correction to Gibbs Free Energy 0.277487 Eh
Sum of electronic and zero-point Energies -2611.799733 Eh
Sum of electronic and thermal Energies -2611.769343 Eh
Sum of electronic and thermal Enthalpies -2611.768399 Eh
Sum of electronic and thermal Free Energies -2611.864969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3210 1.7046 1.3847 4.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.0557 -197.3671 -195.3786 22.5363 -10.7894 -0.4074

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