GENERAL INFO

Title: 000270646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14FN5O2S
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: -1348.28747553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6042 3.3967 -3.6245 6.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2423 -120.5416 -121.9631 7.6383 -3.5974 -3.5517

JOB |

Energies

Energy Value Units
SCF Done: -1348.28745848 Eh
Zero-point correction 0.250942 Eh
Thermal correction to Energy 0.271409 Eh
Thermal correction to Enthalpy 0.272353 Eh
Thermal correction to Gibbs Free Energy 0.201054 Eh
Sum of electronic and zero-point Energies -1348.036516 Eh
Sum of electronic and thermal Energies -1348.016050 Eh
Sum of electronic and thermal Enthalpies -1348.015106 Eh
Sum of electronic and thermal Free Energies -1348.086404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7980 4.6896 -0.9280 6.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2225 -116.5926 -125.9570 -4.3939 6.7856 -0.1640

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