GENERAL INFO

Title: /vacuum/complexes shaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1915.35283393 Eh
Zero-point correction 0.012640 Eh
Thermal correction to Energy 0.021128 Eh
Thermal correction to Enthalpy 0.022072 Eh
Thermal correction to Gibbs Free Energy -0.023659 Eh
Sum of electronic and zero-point Energies -1915.340194 Eh
Sum of electronic and thermal Energies -1915.331706 Eh
Sum of electronic and thermal Enthalpies -1915.330762 Eh
Sum of electronic and thermal Free Energies -1915.376493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2452 -0.5003 0.0001 2.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1938 -97.5412 -82.0437 -2.7412 0.0006 0.0003

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