GENERAL INFO

Title: 000273201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11FN2O6S
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: -1597.10477062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3671 2.8555 -5.3674 6.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9981 -151.9846 -163.5959 0.9019 -9.7649 4.4617

JOB |

Energies

Energy Value Units
SCF Done: -1597.10478114 Eh
Zero-point correction 0.236624 Eh
Thermal correction to Energy 0.258862 Eh
Thermal correction to Enthalpy 0.259807 Eh
Thermal correction to Gibbs Free Energy 0.181024 Eh
Sum of electronic and zero-point Energies -1596.868157 Eh
Sum of electronic and thermal Energies -1596.845919 Eh
Sum of electronic and thermal Enthalpies -1596.844975 Eh
Sum of electronic and thermal Free Energies -1596.923757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1938 6.0640 -0.5347 6.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7593 -159.7561 -150.6433 -6.0423 2.6197 0.2959

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