GENERAL INFO

Title: 000252676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11F2NO2S
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: -999.134191505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0528 1.2750 5.7377 5.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4659 -82.1413 -75.2167 11.8315 -5.3330 3.0068

JOB |

Energies

Energy Value Units
SCF Done: -999.134169662 Eh
Zero-point correction 0.165587 Eh
Thermal correction to Energy 0.179515 Eh
Thermal correction to Enthalpy 0.180459 Eh
Thermal correction to Gibbs Free Energy 0.123896 Eh
Sum of electronic and zero-point Energies -998.968583 Eh
Sum of electronic and thermal Energies -998.954654 Eh
Sum of electronic and thermal Enthalpies -998.953710 Eh
Sum of electronic and thermal Free Energies -999.010274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6235 0.3184 -5.8360 5.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7444 -74.0841 -76.5956 -14.8232 -3.0025 -2.6456

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