GENERAL INFO

Title: /vacuum/complexes pcl3rush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 Cl 3 P 1 Ru 1 S 4
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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -3412.20781076 Eh
Zero-point correction 0.045875 Eh
Thermal correction to Energy 0.061629 Eh
Thermal correction to Enthalpy 0.062573 Eh
Thermal correction to Gibbs Free Energy 0.000449 Eh
Sum of electronic and zero-point Energies -3412.161936 Eh
Sum of electronic and thermal Energies -3412.146182 Eh
Sum of electronic and thermal Enthalpies -3412.145238 Eh
Sum of electronic and thermal Free Energies -3412.207361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9205 -0.0998 0.0000 0.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5158 -125.2642 -127.4073 3.3518 0.0000 0.0000

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