GENERAL INFO

Title: 000135835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 F 3 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: -1391.53162956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7238 0.0002 0.7096 2.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8098 -82.9388 -81.6268 -0.2875 4.3223 -1.2624

JOB |

Energies

Energy Value Units
SCF Done: -1391.53160763 Eh
Zero-point correction 0.151704 Eh
Thermal correction to Energy 0.165409 Eh
Thermal correction to Enthalpy 0.166353 Eh
Thermal correction to Gibbs Free Energy 0.110858 Eh
Sum of electronic and zero-point Energies -1391.379903 Eh
Sum of electronic and thermal Energies -1391.366199 Eh
Sum of electronic and thermal Enthalpies -1391.365254 Eh
Sum of electronic and thermal Free Energies -1391.420750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7583 0.2355 0.5106 2.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0197 -80.2601 -83.5549 -3.6775 -2.6869 1.0155

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