GENERAL INFO

Title: 000217458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClF3N2S
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: -1847.02266313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2844 0.1689 0.9004 6.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2732 -143.9074 -148.0545 1.1776 3.5391 -0.6197

JOB |

Energies

Energy Value Units
SCF Done: -1847.02254421 Eh
Zero-point correction 0.284077 Eh
Thermal correction to Energy 0.304768 Eh
Thermal correction to Enthalpy 0.305713 Eh
Thermal correction to Gibbs Free Energy 0.231264 Eh
Sum of electronic and zero-point Energies -1846.738467 Eh
Sum of electronic and thermal Energies -1846.717776 Eh
Sum of electronic and thermal Enthalpies -1846.716832 Eh
Sum of electronic and thermal Free Energies -1846.791280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2752 -0.6866 -0.6936 6.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8288 -144.8018 -147.2699 0.4187 -2.8445 -1.7982

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