GENERAL INFO

Title: 000289860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11FN2O3S
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: -1409.82604996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0123 4.5108 -2.0764 9.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4958 -139.9908 -137.8274 25.7848 -7.2321 -4.2492

JOB |

Energies

Energy Value Units
SCF Done: -1409.82604014 Eh
Zero-point correction 0.232044 Eh
Thermal correction to Energy 0.251563 Eh
Thermal correction to Enthalpy 0.252507 Eh
Thermal correction to Gibbs Free Energy 0.182845 Eh
Sum of electronic and zero-point Energies -1409.593996 Eh
Sum of electronic and thermal Energies -1409.574477 Eh
Sum of electronic and thermal Enthalpies -1409.573533 Eh
Sum of electronic and thermal Free Energies -1409.643195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9664 -5.0361 0.1586 9.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4620 -135.8839 -141.6801 28.0351 -4.7161 3.6608

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