GENERAL INFO

Title: 000270825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11FN2O5S
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: -1521.97163943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5635 3.3574 -1.6364 8.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4930 -156.1335 -142.1189 9.5791 -14.7652 2.4383

JOB |

Energies

Energy Value Units
SCF Done: -1521.97159681 Eh
Zero-point correction 0.232599 Eh
Thermal correction to Energy 0.253868 Eh
Thermal correction to Enthalpy 0.254812 Eh
Thermal correction to Gibbs Free Energy 0.176766 Eh
Sum of electronic and zero-point Energies -1521.738997 Eh
Sum of electronic and thermal Energies -1521.717729 Eh
Sum of electronic and thermal Enthalpies -1521.716785 Eh
Sum of electronic and thermal Free Energies -1521.794830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3478 3.2315 2.5940 8.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5125 -155.3008 -139.4871 -9.7073 -12.2393 -2.2101

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