GENERAL INFO

Title: /vacuum/complexes smerush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 7 Ru 1 S 5
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: -2128.39853180 Eh
Zero-point correction 0.077828 Eh
Thermal correction to Energy 0.091299 Eh
Thermal correction to Enthalpy 0.092243 Eh
Thermal correction to Gibbs Free Energy 0.036746 Eh
Sum of electronic and zero-point Energies -2128.320704 Eh
Sum of electronic and thermal Energies -2128.307233 Eh
Sum of electronic and thermal Enthalpies -2128.306289 Eh
Sum of electronic and thermal Free Energies -2128.361786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4515 -0.0783 -0.7465 3.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5318 -112.3893 -108.1549 -6.9916 3.4411 0.8264

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