GENERAL INFO

Title: 000236555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6F6N2O6S
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: -2092.80345630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0007 -0.2560 0.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3749 -178.3809 -186.4386 -3.6041 0.0006 0.0113

JOB |

Energies

Energy Value Units
SCF Done: -2092.80351352 Eh
Zero-point correction 0.192899 Eh
Thermal correction to Energy 0.219229 Eh
Thermal correction to Enthalpy 0.220173 Eh
Thermal correction to Gibbs Free Energy 0.133942 Eh
Sum of electronic and zero-point Energies -2092.610615 Eh
Sum of electronic and thermal Energies -2092.584285 Eh
Sum of electronic and thermal Enthalpies -2092.583341 Eh
Sum of electronic and thermal Free Energies -2092.669571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0009 -0.2559 0.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6066 -178.1468 -186.4289 -2.5785 0.0023 -0.0034

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