GENERAL INFO

Title: 000270642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172691
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: -1333.71804422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1192 -4.1288 0.9420 14.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1183 -116.6546 -132.6282 -9.7608 -2.9256 1.2668

JOB |

Energies

Energy Value Units
SCF Done: -1333.71805281 Eh
Zero-point correction 0.220102 Eh
Thermal correction to Energy 0.238792 Eh
Thermal correction to Enthalpy 0.239736 Eh
Thermal correction to Gibbs Free Energy 0.170925 Eh
Sum of electronic and zero-point Energies -1333.497951 Eh
Sum of electronic and thermal Energies -1333.479261 Eh
Sum of electronic and thermal Enthalpies -1333.478317 Eh
Sum of electronic and thermal Free Energies -1333.547128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1430 -4.0381 -0.9798 14.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2560 -116.8025 -132.6504 11.3190 -2.1326 -0.7142

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