GENERAL INFO

Title: 000292020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl3N3O4S
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: -2703.71895161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0858 -3.2458 -1.3657 3.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6477 -149.9253 -159.6687 12.4563 -18.7857 -6.0783

JOB |

Energies

Energy Value Units
SCF Done: -2703.71894290 Eh
Zero-point correction 0.188332 Eh
Thermal correction to Energy 0.211094 Eh
Thermal correction to Enthalpy 0.212039 Eh
Thermal correction to Gibbs Free Energy 0.132589 Eh
Sum of electronic and zero-point Energies -2703.530611 Eh
Sum of electronic and thermal Energies -2703.507849 Eh
Sum of electronic and thermal Enthalpies -2703.506904 Eh
Sum of electronic and thermal Free Energies -2703.586354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8452 -1.5111 3.0676 3.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3766 -177.9963 -164.3483 -9.5508 -2.4781 -9.3043

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