GENERAL INFO

Title: 000292396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9FN4O5S
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: -1630.09847972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0164 6.8739 0.7065 9.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0062 -166.0622 -152.6527 -29.3779 -2.5881 -0.4570

JOB |

Energies

Energy Value Units
SCF Done: -1630.09847268 Eh
Zero-point correction 0.218603 Eh
Thermal correction to Energy 0.240696 Eh
Thermal correction to Enthalpy 0.241641 Eh
Thermal correction to Gibbs Free Energy 0.162779 Eh
Sum of electronic and zero-point Energies -1629.879870 Eh
Sum of electronic and thermal Energies -1629.857776 Eh
Sum of electronic and thermal Enthalpies -1629.856832 Eh
Sum of electronic and thermal Free Energies -1629.935694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7030 7.1319 -0.7451 9.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5369 -161.0489 -152.6152 27.0640 -2.3860 0.0423

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