GENERAL INFO

Title: 000178201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 1 F 3 N 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: -1650.72733187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0264 4.0161 0.0041 5.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1438 -102.6089 -116.2475 2.4328 0.0026 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1650.72731399 Eh
Zero-point correction 0.143472 Eh
Thermal correction to Energy 0.158801 Eh
Thermal correction to Enthalpy 0.159745 Eh
Thermal correction to Gibbs Free Energy 0.096734 Eh
Sum of electronic and zero-point Energies -1650.583842 Eh
Sum of electronic and thermal Energies -1650.568513 Eh
Sum of electronic and thermal Enthalpies -1650.567569 Eh
Sum of electronic and thermal Free Energies -1650.630580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7037 -4.3162 -0.0004 5.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1971 -104.6322 -116.2476 -1.2284 -0.0017 -0.0045

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