GENERAL INFO

Title: 000279749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175222
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: -2612.14248168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8079 4.2845 -1.7534 7.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.7073 -190.2533 -193.3027 0.1926 16.1305 -4.2109

JOB |

Energies

Energy Value Units
SCF Done: -2612.14248301 Eh
Zero-point correction 0.342549 Eh
Thermal correction to Energy 0.373012 Eh
Thermal correction to Enthalpy 0.373956 Eh
Thermal correction to Gibbs Free Energy 0.276754 Eh
Sum of electronic and zero-point Energies -2611.799934 Eh
Sum of electronic and thermal Energies -2611.769471 Eh
Sum of electronic and thermal Enthalpies -2611.768527 Eh
Sum of electronic and thermal Free Energies -2611.865729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6932 -4.6505 1.0559 7.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.2800 -186.4491 -195.6493 -7.4208 -12.3258 -0.1525

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