GENERAL INFO

Title: 000136616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 F 3 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: -1576.14351730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8228 -0.3383 -0.0295 7.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4230 -98.7937 -99.9760 4.8002 0.1668 -0.2591

JOB |

Energies

Energy Value Units
SCF Done: -1576.14345886 Eh
Zero-point correction 0.099632 Eh
Thermal correction to Energy 0.113285 Eh
Thermal correction to Enthalpy 0.114229 Eh
Thermal correction to Gibbs Free Energy 0.058005 Eh
Sum of electronic and zero-point Energies -1576.043827 Eh
Sum of electronic and thermal Energies -1576.030174 Eh
Sum of electronic and thermal Enthalpies -1576.029230 Eh
Sum of electronic and thermal Free Energies -1576.085454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3542 5.6459 0.8742 7.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3844 -87.6490 -99.9915 -8.0819 -0.4104 0.3768

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