GENERAL INFO

Title: 000270815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172475
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: -1333.71644021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2167 -0.3347 0.5306 10.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6019 -120.6819 -132.6884 -35.4690 0.0035 1.3046

JOB |

Energies

Energy Value Units
SCF Done: -1333.71642465 Eh
Zero-point correction 0.219970 Eh
Thermal correction to Energy 0.238688 Eh
Thermal correction to Enthalpy 0.239632 Eh
Thermal correction to Gibbs Free Energy 0.170912 Eh
Sum of electronic and zero-point Energies -1333.496455 Eh
Sum of electronic and thermal Energies -1333.477737 Eh
Sum of electronic and thermal Enthalpies -1333.476793 Eh
Sum of electronic and thermal Free Energies -1333.545513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2123 -0.5396 -0.4394 10.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9302 -119.2445 -132.7558 34.5460 0.8740 -1.3940

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