GENERAL INFO

Title: 000126981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 2 N 3 O 4 S 1
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: -1678.69805124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5412 -2.5576 0.3084 7.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6078 -167.4493 -158.3714 36.3912 6.4861 1.7355

JOB |

Energies

Energy Value Units
SCF Done: -1678.69802386 Eh
Zero-point correction 0.270248 Eh
Thermal correction to Energy 0.293769 Eh
Thermal correction to Enthalpy 0.294713 Eh
Thermal correction to Gibbs Free Energy 0.214204 Eh
Sum of electronic and zero-point Energies -1678.427776 Eh
Sum of electronic and thermal Energies -1678.404255 Eh
Sum of electronic and thermal Enthalpies -1678.403311 Eh
Sum of electronic and thermal Free Energies -1678.483820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3390 -3.0363 0.1306 7.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4424 -162.0314 -157.9966 36.9832 5.0254 3.3315

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