GENERAL INFO

Title: 000285766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClF3N2O2S
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: -1880.56795551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8003 -5.1958 1.8833 11.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2886 -138.2679 -146.1601 -0.5283 -3.8875 2.8542

JOB |

Energies

Energy Value Units
SCF Done: -1880.56800164 Eh
Zero-point correction 0.226155 Eh
Thermal correction to Energy 0.248065 Eh
Thermal correction to Enthalpy 0.249009 Eh
Thermal correction to Gibbs Free Energy 0.172323 Eh
Sum of electronic and zero-point Energies -1880.341847 Eh
Sum of electronic and thermal Energies -1880.319936 Eh
Sum of electronic and thermal Enthalpies -1880.318992 Eh
Sum of electronic and thermal Free Energies -1880.395678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5884 5.7826 1.0986 11.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8560 -144.0083 -141.1806 1.7559 3.9178 5.1425

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