GENERAL INFO

Title: 000139555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 3 N 1 O 2 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: -901.932976051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7587 0.0834 -0.0545 1.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1802 -48.6699 -47.8804 0.2917 0.7316 0.9133

JOB |

Energies

Energy Value Units
SCF Done: -901.932989614 Eh
Zero-point correction 0.014896 Eh
Thermal correction to Energy 0.023539 Eh
Thermal correction to Enthalpy 0.024483 Eh
Thermal correction to Gibbs Free Energy -0.020993 Eh
Sum of electronic and zero-point Energies -901.918094 Eh
Sum of electronic and thermal Energies -901.909451 Eh
Sum of electronic and thermal Enthalpies -901.908506 Eh
Sum of electronic and thermal Free Energies -901.953983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7600 0.0357 -0.0691 1.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7843 -49.2744 -47.3442 0.0261 0.7404 -0.0801

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