GENERAL INFO

Title: 000234913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl6S
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: -3503.89844858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0793 0.9860 -1.6359 1.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9195 -148.5122 -139.2568 6.3346 -3.7961 0.4600

JOB |

Energies

Energy Value Units
SCF Done: -3503.89845792 Eh
Zero-point correction 0.126385 Eh
Thermal correction to Energy 0.143565 Eh
Thermal correction to Enthalpy 0.144510 Eh
Thermal correction to Gibbs Free Energy 0.076810 Eh
Sum of electronic and zero-point Energies -3503.772073 Eh
Sum of electronic and thermal Energies -3503.754893 Eh
Sum of electronic and thermal Enthalpies -3503.753948 Eh
Sum of electronic and thermal Free Energies -3503.821648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1342 -0.9362 1.6613 1.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3207 -146.1136 -139.7994 -5.4642 4.2984 -0.0489

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