GENERAL INFO

Title: 000251356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClF3NOS
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: -1863.29172318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0797 2.6631 -0.8597 3.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7997 -134.8576 -144.7068 -7.3871 10.8832 8.2315

JOB |

Energies

Energy Value Units
SCF Done: -1863.29172049 Eh
Zero-point correction 0.205164 Eh
Thermal correction to Energy 0.223302 Eh
Thermal correction to Enthalpy 0.224246 Eh
Thermal correction to Gibbs Free Energy 0.157705 Eh
Sum of electronic and zero-point Energies -1863.086556 Eh
Sum of electronic and thermal Energies -1863.068419 Eh
Sum of electronic and thermal Enthalpies -1863.067475 Eh
Sum of electronic and thermal Free Energies -1863.134016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9680 -2.8770 0.0941 3.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4611 -139.8314 -137.6489 -10.9666 -8.4013 -7.9740

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