GENERAL INFO

Title: 000276213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13FN2O5S
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: -1599.27227465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6662 -3.2374 -0.4637 4.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.6651 -142.9358 -159.0154 19.7342 1.9243 -0.5960

JOB |

Energies

Energy Value Units
SCF Done: -1599.27227866 Eh
Zero-point correction 0.264954 Eh
Thermal correction to Energy 0.288722 Eh
Thermal correction to Enthalpy 0.289666 Eh
Thermal correction to Gibbs Free Energy 0.208460 Eh
Sum of electronic and zero-point Energies -1599.007325 Eh
Sum of electronic and thermal Energies -1598.983556 Eh
Sum of electronic and thermal Enthalpies -1598.982612 Eh
Sum of electronic and thermal Free Energies -1599.063819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6670 3.2234 -0.5477 4.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3274 -142.8714 -159.0666 18.0818 -2.6204 0.3620

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