GENERAL INFO

Title: 000117768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 3 N 2 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: -2080.47560519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 -2.0386 0.3133 2.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5550 -93.2575 -91.7725 -1.9447 -3.0516 -2.0065

JOB |

Energies

Energy Value Units
SCF Done: -2080.47558090 Eh
Zero-point correction 0.095077 Eh
Thermal correction to Energy 0.107435 Eh
Thermal correction to Enthalpy 0.108380 Eh
Thermal correction to Gibbs Free Energy 0.053848 Eh
Sum of electronic and zero-point Energies -2080.380504 Eh
Sum of electronic and thermal Energies -2080.368146 Eh
Sum of electronic and thermal Enthalpies -2080.367201 Eh
Sum of electronic and thermal Free Energies -2080.421733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1828 1.9916 -0.3914 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3964 -93.8264 -91.4212 3.3267 2.6273 -1.9880

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