GENERAL INFO

Title: 000248691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClFN2S
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: -1643.85470741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7491 -0.6020 0.3641 1.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4167 -139.3075 -129.6209 14.1079 -7.6689 10.5188

JOB |

Energies

Energy Value Units
SCF Done: -1643.85472081 Eh
Zero-point correction 0.210064 Eh
Thermal correction to Energy 0.227163 Eh
Thermal correction to Enthalpy 0.228107 Eh
Thermal correction to Gibbs Free Energy 0.161229 Eh
Sum of electronic and zero-point Energies -1643.644656 Eh
Sum of electronic and thermal Energies -1643.627558 Eh
Sum of electronic and thermal Enthalpies -1643.626614 Eh
Sum of electronic and thermal Free Energies -1643.693492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7310 0.7463 -0.0155 1.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0779 -146.9717 -123.0132 -16.4547 -0.2805 1.4963

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