GENERAL INFO

Title: 000026981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 3 N 3 S 2
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: -2571.83452738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2187 0.0318 -0.0631 0.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3062 -113.9352 -116.9013 18.2170 -0.8230 0.1807

JOB |

Energies

Energy Value Units
SCF Done: -2571.83447910 Eh
Zero-point correction 0.117246 Eh
Thermal correction to Energy 0.132619 Eh
Thermal correction to Enthalpy 0.133563 Eh
Thermal correction to Gibbs Free Energy 0.073036 Eh
Sum of electronic and zero-point Energies -2571.717233 Eh
Sum of electronic and thermal Energies -2571.701860 Eh
Sum of electronic and thermal Enthalpies -2571.700916 Eh
Sum of electronic and thermal Free Energies -2571.761444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0731 -0.2087 -0.0643 0.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8115 -97.4832 -116.8278 -9.4113 0.0869 0.0451

Report data Creative Commons License
This HTML file Creative Commons License