GENERAL INFO

Title: 000289420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9FN2O5S
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: -1558.83168819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8322 4.6815 -0.8773 5.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7998 -150.8140 -143.8245 12.7202 -8.0901 -2.4576

JOB |

Energies

Energy Value Units
SCF Done: -1558.83168462 Eh
Zero-point correction 0.216880 Eh
Thermal correction to Energy 0.237531 Eh
Thermal correction to Enthalpy 0.238475 Eh
Thermal correction to Gibbs Free Energy 0.164842 Eh
Sum of electronic and zero-point Energies -1558.614805 Eh
Sum of electronic and thermal Energies -1558.594154 Eh
Sum of electronic and thermal Enthalpies -1558.593210 Eh
Sum of electronic and thermal Free Energies -1558.666843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8764 -4.5630 -1.3029 5.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.6099 -147.4191 -147.2259 -15.9070 0.9777 -4.3983

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