GENERAL INFO

Title: 000211576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClF2NO4S
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: -1912.09237986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6630 0.6204 -0.6518 6.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0069 -137.9774 -145.6457 -6.6638 -7.2612 2.7512

JOB |

Energies

Energy Value Units
SCF Done: -1912.09234364 Eh
Zero-point correction 0.188980 Eh
Thermal correction to Energy 0.209625 Eh
Thermal correction to Enthalpy 0.210570 Eh
Thermal correction to Gibbs Free Energy 0.135273 Eh
Sum of electronic and zero-point Energies -1911.903364 Eh
Sum of electronic and thermal Energies -1911.882718 Eh
Sum of electronic and thermal Enthalpies -1911.881774 Eh
Sum of electronic and thermal Free Energies -1911.957071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6776 -0.4828 -0.6087 6.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4699 -136.6780 -146.2115 -8.8008 2.8907 0.0471

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