GENERAL INFO

Title: 000069755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 2 F 1 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: -1967.54870793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9555 0.4164 -0.6461 5.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9065 -120.4063 -111.9976 -0.9378 -5.1040 -1.5078

JOB |

Energies

Energy Value Units
SCF Done: -1967.54871932 Eh
Zero-point correction 0.113072 Eh
Thermal correction to Energy 0.127634 Eh
Thermal correction to Enthalpy 0.128578 Eh
Thermal correction to Gibbs Free Energy 0.069217 Eh
Sum of electronic and zero-point Energies -1967.435648 Eh
Sum of electronic and thermal Energies -1967.421085 Eh
Sum of electronic and thermal Enthalpies -1967.420141 Eh
Sum of electronic and thermal Free Energies -1967.479503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9415 -0.5415 0.6601 5.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6191 -120.1022 -112.2935 0.0325 5.7193 -2.3156

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