GENERAL INFO

Title: 000130098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 1 N 1 O 6 S 1
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: -1619.19875254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5510 7.0888 -3.8454 8.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7701 -153.7253 -158.5750 1.6576 -20.0581 1.3396

JOB |

Energies

Energy Value Units
SCF Done: -1619.19874818 Eh
Zero-point correction 0.252973 Eh
Thermal correction to Energy 0.275898 Eh
Thermal correction to Enthalpy 0.276842 Eh
Thermal correction to Gibbs Free Energy 0.198564 Eh
Sum of electronic and zero-point Energies -1618.945776 Eh
Sum of electronic and thermal Energies -1618.922850 Eh
Sum of electronic and thermal Enthalpies -1618.921906 Eh
Sum of electronic and thermal Free Energies -1619.000184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6054 7.1710 3.6367 8.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8825 -153.3336 -158.5881 -0.1527 -19.0898 -1.3391

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