GENERAL INFO

Title: 000147176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 3 F 3 N 3 O 1 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: -2507.19725799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5640 4.4873 0.8701 5.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2440 -124.0196 -117.1350 2.2329 0.3222 -1.1924

JOB |

Energies

Energy Value Units
SCF Done: -2507.19726060 Eh
Zero-point correction 0.068192 Eh
Thermal correction to Energy 0.083574 Eh
Thermal correction to Enthalpy 0.084519 Eh
Thermal correction to Gibbs Free Energy 0.021294 Eh
Sum of electronic and zero-point Energies -2507.129068 Eh
Sum of electronic and thermal Energies -2507.113686 Eh
Sum of electronic and thermal Enthalpies -2507.112742 Eh
Sum of electronic and thermal Free Energies -2507.175967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6090 4.5447 0.0717 5.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4451 -125.9552 -116.9639 1.0305 -0.1976 -0.5616

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