GENERAL INFO

Title: /vacuum/complexes ph3rush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 7 P 1 Ru 1 S 4
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2033.35464844 Eh
Zero-point correction 0.067343 Eh
Thermal correction to Energy 0.078896 Eh
Thermal correction to Enthalpy 0.079840 Eh
Thermal correction to Gibbs Free Energy 0.029168 Eh
Sum of electronic and zero-point Energies -2033.287305 Eh
Sum of electronic and thermal Energies -2033.275753 Eh
Sum of electronic and thermal Enthalpies -2033.274808 Eh
Sum of electronic and thermal Free Energies -2033.325480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5446 -0.8777 0.1188 3.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1984 -91.3089 -93.3795 -2.6841 -0.0755 -0.0941

Report data Creative Commons License
This HTML file Creative Commons License