GENERAL INFO

Title: 000251359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClF3NS
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: -1789.33703260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4202 1.5889 0.5194 4.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6347 -136.0443 -140.0149 -6.3237 2.7932 0.3273

JOB |

Energies

Energy Value Units
SCF Done: -1789.33702909 Eh
Zero-point correction 0.225319 Eh
Thermal correction to Energy 0.243614 Eh
Thermal correction to Enthalpy 0.244558 Eh
Thermal correction to Gibbs Free Energy 0.176434 Eh
Sum of electronic and zero-point Energies -1789.111710 Eh
Sum of electronic and thermal Energies -1789.093415 Eh
Sum of electronic and thermal Enthalpies -1789.092471 Eh
Sum of electronic and thermal Free Energies -1789.160595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4371 -1.5197 -0.5775 4.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5065 -135.3104 -139.9108 5.4279 -2.8981 0.5789

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