GENERAL INFO

Title: 000270644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172690
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: -1747.52620561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7211 -1.1501 -2.4929 10.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.9996 -169.7877 -180.9770 11.4172 4.1773 -0.0495

JOB |

Energies

Energy Value Units
SCF Done: -1747.52622278 Eh
Zero-point correction 0.357287 Eh
Thermal correction to Energy 0.385412 Eh
Thermal correction to Enthalpy 0.386356 Eh
Thermal correction to Gibbs Free Energy 0.296433 Eh
Sum of electronic and zero-point Energies -1747.168935 Eh
Sum of electronic and thermal Energies -1747.140811 Eh
Sum of electronic and thermal Enthalpies -1747.139866 Eh
Sum of electronic and thermal Free Energies -1747.229790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7490 0.9152 -2.4821 10.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8822 -169.9113 -180.4313 10.7929 -2.6442 -1.1535

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