GENERAL INFO

Title: 000234259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl3NS
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: -2139.41158794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0572 0.8478 -0.0194 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4999 -97.9496 -105.6206 0.0925 -0.0239 -0.0502

JOB |

Energies

Energy Value Units
SCF Done: -2139.41159804 Eh
Zero-point correction 0.098694 Eh
Thermal correction to Energy 0.109564 Eh
Thermal correction to Enthalpy 0.110508 Eh
Thermal correction to Gibbs Free Energy 0.060918 Eh
Sum of electronic and zero-point Energies -2139.312904 Eh
Sum of electronic and thermal Energies -2139.302034 Eh
Sum of electronic and thermal Enthalpies -2139.301090 Eh
Sum of electronic and thermal Free Energies -2139.350680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0780 -0.7416 -0.0003 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1420 -98.1156 -105.6211 0.1579 -0.0028 -0.0003

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