GENERAL INFO

Title: /vacuum/complexes scnrush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 4 N 1 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: -2181.35287834 Eh
Zero-point correction 0.049380 Eh
Thermal correction to Energy 0.062722 Eh
Thermal correction to Enthalpy 0.063666 Eh
Thermal correction to Gibbs Free Energy 0.007696 Eh
Sum of electronic and zero-point Energies -2181.303498 Eh
Sum of electronic and thermal Energies -2181.290156 Eh
Sum of electronic and thermal Enthalpies -2181.289212 Eh
Sum of electronic and thermal Free Energies -2181.345182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5207 -1.9438 0.8958 2.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9823 -114.6945 -109.2055 4.8279 2.3928 1.8350

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