GENERAL INFO

Title: 000270823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9FN2O5S
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: -1482.71673048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8024 3.5364 0.2067 3.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1446 -139.8995 -138.2854 -14.1283 0.4995 1.4209

JOB |

Energies

Energy Value Units
SCF Done: -1482.71673813 Eh
Zero-point correction 0.204612 Eh
Thermal correction to Energy 0.224502 Eh
Thermal correction to Enthalpy 0.225446 Eh
Thermal correction to Gibbs Free Energy 0.152851 Eh
Sum of electronic and zero-point Energies -1482.512126 Eh
Sum of electronic and thermal Energies -1482.492236 Eh
Sum of electronic and thermal Enthalpies -1482.491292 Eh
Sum of electronic and thermal Free Energies -1482.563887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8926 3.5121 -0.2468 3.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2043 -138.3766 -138.2596 11.2741 0.5631 -1.4050

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