GENERAL INFO

Title: 000283045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl3N2O3S
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: -2460.41955129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0654 1.2022 4.3803 4.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0997 -132.3689 -135.9172 -13.2601 18.0333 -1.6581

JOB |

Energies

Energy Value Units
SCF Done: -2460.41953317 Eh
Zero-point correction 0.173971 Eh
Thermal correction to Energy 0.193670 Eh
Thermal correction to Enthalpy 0.194614 Eh
Thermal correction to Gibbs Free Energy 0.122042 Eh
Sum of electronic and zero-point Energies -2460.245562 Eh
Sum of electronic and thermal Energies -2460.225863 Eh
Sum of electronic and thermal Enthalpies -2460.224919 Eh
Sum of electronic and thermal Free Energies -2460.297491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1420 1.1740 4.3688 4.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4070 -133.7133 -136.1808 -13.0916 21.0249 -0.9058

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