GENERAL INFO

Title: 000297705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClF3S
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: -1505.70426516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3373 0.2870 0.9364 5.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0554 -96.6872 -96.5404 0.6622 0.2240 -1.0412

JOB |

Energies

Energy Value Units
SCF Done: -1505.70425810 Eh
Zero-point correction 0.175578 Eh
Thermal correction to Energy 0.187759 Eh
Thermal correction to Enthalpy 0.188703 Eh
Thermal correction to Gibbs Free Energy 0.137181 Eh
Sum of electronic and zero-point Energies -1505.528681 Eh
Sum of electronic and thermal Energies -1505.516499 Eh
Sum of electronic and thermal Enthalpies -1505.515555 Eh
Sum of electronic and thermal Free Energies -1505.567077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3097 0.4314 -1.0309 5.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5436 -96.4141 -96.9990 -0.7963 -0.3803 -0.9740

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