GENERAL INFO

Title: /vacuum/complexes scnaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 Au 1 N 1 S 1
Calculation type: Single point Structure
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: -2007.59888975 Eh
Zero-point correction 0.013040 Eh
Thermal correction to Energy 0.023294 Eh
Thermal correction to Enthalpy 0.024238 Eh
Thermal correction to Gibbs Free Energy -0.026728 Eh
Sum of electronic and zero-point Energies -2007.585850 Eh
Sum of electronic and thermal Energies -2007.575596 Eh
Sum of electronic and thermal Enthalpies -2007.574652 Eh
Sum of electronic and thermal Free Energies -2007.625618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5659 1.6478 -0.0024 2.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2224 -105.4252 -90.4660 -4.6592 0.0065 -0.0002

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