GENERAL INFO

Title: 000094061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 3 N 3 S 1
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: -2252.34454393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2755 1.7915 1.1918 2.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7786 -121.6988 -117.4479 1.7814 -4.3281 1.6120

JOB |

Energies

Energy Value Units
SCF Done: -2252.34456399 Eh
Zero-point correction 0.174897 Eh
Thermal correction to Energy 0.192353 Eh
Thermal correction to Enthalpy 0.193298 Eh
Thermal correction to Gibbs Free Energy 0.127055 Eh
Sum of electronic and zero-point Energies -2252.169667 Eh
Sum of electronic and thermal Energies -2252.152211 Eh
Sum of electronic and thermal Enthalpies -2252.151266 Eh
Sum of electronic and thermal Free Energies -2252.217509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1902 -1.5205 1.5907 2.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8405 -122.5803 -116.6741 2.1216 3.8305 -0.6319

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