GENERAL INFO

Title: 000016117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 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: -2116.15141708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1179 -0.8467 0.0000 0.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8100 -96.2962 -95.6959 -6.9619 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2116.15153908 Eh
Zero-point correction 0.058241 Eh
Thermal correction to Energy 0.068666 Eh
Thermal correction to Enthalpy 0.069610 Eh
Thermal correction to Gibbs Free Energy 0.020631 Eh
Sum of electronic and zero-point Energies -2116.093298 Eh
Sum of electronic and thermal Energies -2116.082874 Eh
Sum of electronic and thermal Enthalpies -2116.081929 Eh
Sum of electronic and thermal Free Energies -2116.130908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 0.8551 0.0000 0.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6477 -94.4992 -95.6967 6.3827 0.0002 0.0002

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