GENERAL INFO

Title: 000289369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11FN2O6S
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: -1711.29946847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9426 1.2941 -0.3662 12.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2782 -169.5592 -166.1888 3.8561 -10.1114 1.1976

JOB |

Energies

Energy Value Units
SCF Done: -1711.29950992 Eh
Zero-point correction 0.254155 Eh
Thermal correction to Energy 0.277757 Eh
Thermal correction to Enthalpy 0.278701 Eh
Thermal correction to Gibbs Free Energy 0.197980 Eh
Sum of electronic and zero-point Energies -1711.045354 Eh
Sum of electronic and thermal Energies -1711.021753 Eh
Sum of electronic and thermal Enthalpies -1711.020809 Eh
Sum of electronic and thermal Free Energies -1711.101530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0053 0.1806 -0.5190 12.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0025 -165.4447 -169.0661 -8.1181 -3.7126 0.2893

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