GENERAL INFO

Title: /MeCN SF5anion-MeCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495294
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: F5S
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -896.806202042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.6758 0.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3239 -47.3239 -38.8409 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -896.806202042 Eh
Zero-point correction 0.012695 Eh
Thermal correction to Energy 0.018915 Eh
Thermal correction to Enthalpy 0.019859 Eh
Thermal correction to Gibbs Free Energy -0.016048 Eh
Sum of electronic and zero-point Energies -896.793507 Eh
Sum of electronic and thermal Energies -896.787287 Eh
Sum of electronic and thermal Enthalpies -896.786343 Eh
Sum of electronic and thermal Free Energies -896.822250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.6758 0.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3239 -47.3239 -38.8409 0.0000 -0.0000 -0.0000

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