GENERAL INFO

Title: /vacuum/complexes smeincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1360.52875068 Eh
Zero-point correction 0.041324 Eh
Thermal correction to Energy 0.049869 Eh
Thermal correction to Enthalpy 0.050813 Eh
Thermal correction to Gibbs Free Energy 0.004266 Eh
Sum of electronic and zero-point Energies -1360.487427 Eh
Sum of electronic and thermal Energies -1360.478882 Eh
Sum of electronic and thermal Enthalpies -1360.477937 Eh
Sum of electronic and thermal Free Energies -1360.524485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7774 -0.0876 0.0000 2.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9790 -68.7934 -56.8125 0.6075 0.0006 0.0001

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