GENERAL INFO

Title: 000145026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 F 4 N 1 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: -1118.65036485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9441 -1.7807 -0.0123 2.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9269 -80.7906 -76.5987 3.9690 0.4982 -0.1646

JOB |

Energies

Energy Value Units
SCF Done: -1118.65036269 Eh
Zero-point correction 0.066089 Eh
Thermal correction to Energy 0.077594 Eh
Thermal correction to Enthalpy 0.078538 Eh
Thermal correction to Gibbs Free Energy 0.026540 Eh
Sum of electronic and zero-point Energies -1118.584274 Eh
Sum of electronic and thermal Energies -1118.572769 Eh
Sum of electronic and thermal Enthalpies -1118.571825 Eh
Sum of electronic and thermal Free Energies -1118.623822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0590 1.7153 -0.0007 2.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6624 -81.2055 -76.5815 -5.2325 0.0083 0.0057

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