GENERAL INFO

Title: 000215901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Cl6NO3S
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: -3897.42036747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4961 -0.7656 4.3138 4.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7294 -190.4656 -186.3365 5.3430 -0.2566 1.5342

JOB |

Energies

Energy Value Units
SCF Done: -3897.42039795 Eh
Zero-point correction 0.145126 Eh
Thermal correction to Energy 0.168586 Eh
Thermal correction to Enthalpy 0.169530 Eh
Thermal correction to Gibbs Free Energy 0.088353 Eh
Sum of electronic and zero-point Energies -3897.275272 Eh
Sum of electronic and thermal Energies -3897.251812 Eh
Sum of electronic and thermal Enthalpies -3897.250868 Eh
Sum of electronic and thermal Free Energies -3897.332045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3111 -1.7502 -4.0349 4.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4584 -187.1273 -189.8868 -5.0656 3.1734 1.9760

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