GENERAL INFO

Title: 000100809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 F 4 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: -1961.30576646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1939 -2.8614 -1.0216 3.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9656 -159.9627 -138.2716 6.0211 -5.6609 2.7787

JOB |

Energies

Energy Value Units
SCF Done: -1961.30572874 Eh
Zero-point correction 0.185399 Eh
Thermal correction to Energy 0.206194 Eh
Thermal correction to Enthalpy 0.207138 Eh
Thermal correction to Gibbs Free Energy 0.132158 Eh
Sum of electronic and zero-point Energies -1961.120329 Eh
Sum of electronic and thermal Energies -1961.099535 Eh
Sum of electronic and thermal Enthalpies -1961.098591 Eh
Sum of electronic and thermal Free Energies -1961.173571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4351 2.8551 -0.9643 3.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2765 -158.5317 -138.4665 8.1750 5.8048 -2.6619

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