GENERAL INFO

Title: 000267454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl2F4N2O4S
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: -2741.64608795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -3.9675 -0.0003 3.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6328 -217.9844 -183.0953 0.0048 -29.9844 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -2741.64608802 Eh
Zero-point correction 0.241158 Eh
Thermal correction to Energy 0.268992 Eh
Thermal correction to Enthalpy 0.269937 Eh
Thermal correction to Gibbs Free Energy 0.176344 Eh
Sum of electronic and zero-point Energies -2741.404930 Eh
Sum of electronic and thermal Energies -2741.377096 Eh
Sum of electronic and thermal Enthalpies -2741.376151 Eh
Sum of electronic and thermal Free Energies -2741.469744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.9675 -0.0001 3.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6507 -219.9213 -183.0775 0.0008 -29.9740 0.0036

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