GENERAL INFO

Title: 000217456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClF3N2S
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: -1807.77429450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9600 -0.6491 -1.0112 11.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5338 -131.2565 -142.9112 9.9253 -2.9859 4.4113

JOB |

Energies

Energy Value Units
SCF Done: -1807.77431029 Eh
Zero-point correction 0.256621 Eh
Thermal correction to Energy 0.277099 Eh
Thermal correction to Enthalpy 0.278043 Eh
Thermal correction to Gibbs Free Energy 0.203482 Eh
Sum of electronic and zero-point Energies -1807.517689 Eh
Sum of electronic and thermal Energies -1807.497212 Eh
Sum of electronic and thermal Enthalpies -1807.496268 Eh
Sum of electronic and thermal Free Energies -1807.570828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9845 -0.8303 -0.4660 11.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8393 -129.0851 -142.9901 7.7895 1.7364 -5.0057

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