GENERAL INFO

Title: 000289076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4F9NOS
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: -1577.71036057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9639 0.6484 1.7836 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7196 -103.3698 -92.9564 -2.1048 -3.2141 -2.5057

JOB |

Energies

Energy Value Units
SCF Done: -1577.71035168 Eh
Zero-point correction 0.051294 Eh
Thermal correction to Energy 0.068235 Eh
Thermal correction to Enthalpy 0.069179 Eh
Thermal correction to Gibbs Free Energy 0.003194 Eh
Sum of electronic and zero-point Energies -1577.659058 Eh
Sum of electronic and thermal Energies -1577.642117 Eh
Sum of electronic and thermal Enthalpies -1577.641172 Eh
Sum of electronic and thermal Free Energies -1577.707157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9494 -0.5266 -1.8307 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9066 -103.1816 -93.2317 1.7996 2.8964 -3.0103

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