GENERAL INFO

Title: 000242255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9FN2O3S
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: -1332.57046232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0473 -1.2319 -3.2933 3.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0373 -133.3223 -113.3514 -10.2660 2.5553 -3.8172

JOB |

Energies

Energy Value Units
SCF Done: -1332.57042370 Eh
Zero-point correction 0.197946 Eh
Thermal correction to Energy 0.215297 Eh
Thermal correction to Enthalpy 0.216241 Eh
Thermal correction to Gibbs Free Energy 0.150483 Eh
Sum of electronic and zero-point Energies -1332.372478 Eh
Sum of electronic and thermal Energies -1332.355127 Eh
Sum of electronic and thermal Enthalpies -1332.354182 Eh
Sum of electronic and thermal Free Energies -1332.419941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5649 2.5866 -2.0790 3.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6528 -131.0167 -117.9263 -5.7479 -12.7872 -7.5065

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