GENERAL INFO

Title: 000139556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 3 N 1 O 4 S 2
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: -1450.05430291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3682 0.2421 0.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7372 -75.1844 -75.2990 -0.0002 0.0001 1.5442

JOB |

Energies

Energy Value Units
SCF Done: -1450.05429649 Eh
Zero-point correction 0.021704 Eh
Thermal correction to Energy 0.033814 Eh
Thermal correction to Enthalpy 0.034758 Eh
Thermal correction to Gibbs Free Energy -0.018570 Eh
Sum of electronic and zero-point Energies -1450.032593 Eh
Sum of electronic and thermal Energies -1450.020483 Eh
Sum of electronic and thermal Enthalpies -1450.019539 Eh
Sum of electronic and thermal Free Energies -1450.072867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.3601 0.2540 0.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7372 -75.0654 -75.4017 -0.0003 0.0001 1.5322

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