GENERAL INFO

Title: 000284279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3F2NO4S
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: -1182.62139998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9369 4.4981 0.4638 4.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0782 -85.3075 -88.3312 -0.9069 0.9402 -0.4793

JOB |

Energies

Energy Value Units
SCF Done: -1182.62140699 Eh
Zero-point correction 0.089903 Eh
Thermal correction to Energy 0.103036 Eh
Thermal correction to Enthalpy 0.103980 Eh
Thermal correction to Gibbs Free Energy 0.047037 Eh
Sum of electronic and zero-point Energies -1182.531504 Eh
Sum of electronic and thermal Energies -1182.518371 Eh
Sum of electronic and thermal Enthalpies -1182.517427 Eh
Sum of electronic and thermal Free Energies -1182.574370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0297 4.4674 -0.5540 4.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4735 -84.9366 -88.3491 2.8043 0.8736 0.3445

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