GENERAL INFO

Title: /vacuum/complexes smealcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Al 1 Cl 3 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2061.49258352 Eh
Zero-point correction 0.043677 Eh
Thermal correction to Energy 0.053234 Eh
Thermal correction to Enthalpy 0.054179 Eh
Thermal correction to Gibbs Free Energy 0.006450 Eh
Sum of electronic and zero-point Energies -2061.448907 Eh
Sum of electronic and thermal Energies -2061.439349 Eh
Sum of electronic and thermal Enthalpies -2061.438405 Eh
Sum of electronic and thermal Free Energies -2061.486134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4409 -0.4794 0.0000 2.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6101 -88.9983 -87.6485 -1.5066 0.0003 0.0002

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