GENERAL INFO

Title: 000248689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2FN2S
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: -2103.22896623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9137 0.3296 -1.5308 1.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5264 -150.6467 -142.8647 18.6111 1.4300 -7.4521

JOB |

Energies

Energy Value Units
SCF Done: -2103.22896922 Eh
Zero-point correction 0.200469 Eh
Thermal correction to Energy 0.218837 Eh
Thermal correction to Enthalpy 0.219781 Eh
Thermal correction to Gibbs Free Energy 0.149702 Eh
Sum of electronic and zero-point Energies -2103.028500 Eh
Sum of electronic and thermal Energies -2103.010132 Eh
Sum of electronic and thermal Enthalpies -2103.009188 Eh
Sum of electronic and thermal Free Energies -2103.079267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7988 0.4595 -1.5613 1.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8667 -157.6651 -137.0778 17.4478 5.3991 1.7666

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