GENERAL INFO

Title: /vacuum/complexes tiofenorush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2243.19733266 Eh
Zero-point correction 0.107556 Eh
Thermal correction to Energy 0.122619 Eh
Thermal correction to Enthalpy 0.123563 Eh
Thermal correction to Gibbs Free Energy 0.063220 Eh
Sum of electronic and zero-point Energies -2243.089777 Eh
Sum of electronic and thermal Energies -2243.074714 Eh
Sum of electronic and thermal Enthalpies -2243.073770 Eh
Sum of electronic and thermal Free Energies -2243.134112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8630 -0.1496 -0.6808 7.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7443 -110.3627 -113.3864 0.2066 2.8342 -0.2629

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