GENERAL INFO

Title: /vacuum/complexes smeaucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -1954.66468320 Eh
Zero-point correction 0.042412 Eh
Thermal correction to Energy 0.052490 Eh
Thermal correction to Enthalpy 0.053434 Eh
Thermal correction to Gibbs Free Energy 0.003615 Eh
Sum of electronic and zero-point Energies -1954.622271 Eh
Sum of electronic and thermal Energies -1954.612193 Eh
Sum of electronic and thermal Enthalpies -1954.611249 Eh
Sum of electronic and thermal Free Energies -1954.661068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0471 0.0776 0.0007 4.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6807 -106.7346 -88.1377 -1.8528 0.0022 -0.0003

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