GENERAL INFO

Title: 000179504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -1019.77785178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1576 3.8987 1.5689 5.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5189 -71.3548 -69.0142 3.7475 1.1167 -1.7678

JOB |

Energies

Energy Value Units
SCF Done: -1019.77781634 Eh
Zero-point correction 0.099090 Eh
Thermal correction to Energy 0.110768 Eh
Thermal correction to Enthalpy 0.111712 Eh
Thermal correction to Gibbs Free Energy 0.061686 Eh
Sum of electronic and zero-point Energies -1019.678726 Eh
Sum of electronic and thermal Energies -1019.667049 Eh
Sum of electronic and thermal Enthalpies -1019.666105 Eh
Sum of electronic and thermal Free Energies -1019.716130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7584 -4.4751 -0.0065 5.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2410 -71.0910 -68.1164 -5.1766 -0.0048 -0.0104

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