GENERAL INFO

Title: 000270817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19FN6O3S
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: -1747.52481915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6468 -3.2730 1.9560 6.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5291 -182.9533 -180.1856 22.5449 0.7447 -0.5220

JOB |

Energies

Energy Value Units
SCF Done: -1747.52478056 Eh
Zero-point correction 0.357179 Eh
Thermal correction to Energy 0.385335 Eh
Thermal correction to Enthalpy 0.386279 Eh
Thermal correction to Gibbs Free Energy 0.296270 Eh
Sum of electronic and zero-point Energies -1747.167601 Eh
Sum of electronic and thermal Energies -1747.139446 Eh
Sum of electronic and thermal Enthalpies -1747.138502 Eh
Sum of electronic and thermal Free Energies -1747.228511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7695 3.5341 0.8038 6.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9319 -180.5315 -180.8855 18.7502 -8.8685 1.9208

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