GENERAL INFO

Title: /vacuum/complexes saucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Au 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1914.68385673 Eh
Zero-point correction 0.003618 Eh
Thermal correction to Energy 0.011931 Eh
Thermal correction to Enthalpy 0.012875 Eh
Thermal correction to Gibbs Free Energy -0.033251 Eh
Sum of electronic and zero-point Energies -1914.680239 Eh
Sum of electronic and thermal Energies -1914.671926 Eh
Sum of electronic and thermal Enthalpies -1914.670982 Eh
Sum of electronic and thermal Free Energies -1914.717108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3295 0.0001 -0.0003 1.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4063 -113.3553 -87.4328 -0.0008 0.0000 0.0000

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