GENERAL INFO

Title: /vacuum/complexes sincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 2 In 1 S 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1320.71303238 Eh
Zero-point correction 0.003035 Eh
Thermal correction to Energy 0.009179 Eh
Thermal correction to Enthalpy 0.010123 Eh
Thermal correction to Gibbs Free Energy -0.030211 Eh
Sum of electronic and zero-point Energies -1320.709997 Eh
Sum of electronic and thermal Energies -1320.703853 Eh
Sum of electronic and thermal Enthalpies -1320.702909 Eh
Sum of electronic and thermal Free Energies -1320.743243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -2.4594 0.0000 2.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1097 -83.7404 -71.7706 -0.0005 0.0000 0.0000

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