GENERAL INFO

Title: /vacuum/complexes scnalcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Al 1 Cl 3 N 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2114.43209016 Eh
Zero-point correction 0.014587 Eh
Thermal correction to Energy 0.024119 Eh
Thermal correction to Enthalpy 0.025063 Eh
Thermal correction to Gibbs Free Energy -0.023184 Eh
Sum of electronic and zero-point Energies -2114.417504 Eh
Sum of electronic and thermal Energies -2114.407971 Eh
Sum of electronic and thermal Enthalpies -2114.407027 Eh
Sum of electronic and thermal Free Energies -2114.455274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1712 1.4485 -0.0004 2.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8925 -88.0401 -88.3797 4.5069 0.0019 -0.0011

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