GENERAL INFO

Title: 000270639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11FN2O5S
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: -1521.97167242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4401 -4.1537 0.4413 7.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2679 -156.8806 -140.9118 -9.3293 3.1320 6.3408

JOB |

Energies

Energy Value Units
SCF Done: -1521.97159880 Eh
Zero-point correction 0.232347 Eh
Thermal correction to Energy 0.251826 Eh
Thermal correction to Enthalpy 0.252771 Eh
Thermal correction to Gibbs Free Energy 0.181947 Eh
Sum of electronic and zero-point Energies -1521.739252 Eh
Sum of electronic and thermal Energies -1521.719772 Eh
Sum of electronic and thermal Enthalpies -1521.718828 Eh
Sum of electronic and thermal Free Energies -1521.789652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4935 4.0895 0.1927 7.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1163 -157.9878 -139.1667 12.8969 3.7479 0.0896

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