GENERAL INFO

Title: 000271930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11FN2O3S
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: -1333.71372385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0876 1.4727 -0.1193 9.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3732 -120.2850 -131.3839 -20.8385 10.3293 3.6494

JOB |

Energies

Energy Value Units
SCF Done: -1333.71371791 Eh
Zero-point correction 0.219918 Eh
Thermal correction to Energy 0.238659 Eh
Thermal correction to Enthalpy 0.239603 Eh
Thermal correction to Gibbs Free Energy 0.170731 Eh
Sum of electronic and zero-point Energies -1333.493800 Eh
Sum of electronic and thermal Energies -1333.475059 Eh
Sum of electronic and thermal Enthalpies -1333.474115 Eh
Sum of electronic and thermal Free Energies -1333.542987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1255 1.2082 -0.1857 9.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9972 -118.8218 -131.5588 -19.5308 10.1881 3.3172

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