GENERAL INFO

Title: 000260498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2F5NO2S
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: -2406.79299699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0335 2.0857 -4.4242 4.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2875 -151.1963 -147.3171 -6.6993 10.7057 -5.5665

JOB |

Energies

Energy Value Units
SCF Done: -2406.79304876 Eh
Zero-point correction 0.173730 Eh
Thermal correction to Energy 0.196209 Eh
Thermal correction to Enthalpy 0.197154 Eh
Thermal correction to Gibbs Free Energy 0.118345 Eh
Sum of electronic and zero-point Energies -2406.619319 Eh
Sum of electronic and thermal Energies -2406.596839 Eh
Sum of electronic and thermal Enthalpies -2406.595895 Eh
Sum of electronic and thermal Free Energies -2406.674704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3897 -2.1581 -4.4925 4.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3496 -152.1517 -149.0538 -6.1911 -9.8442 4.4202

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