GENERAL INFO

Title: /vacuum/complexes ch3-rush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 7 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1730.17121754 Eh
Zero-point correction 0.074596 Eh
Thermal correction to Energy 0.086367 Eh
Thermal correction to Enthalpy 0.087311 Eh
Thermal correction to Gibbs Free Energy 0.036137 Eh
Sum of electronic and zero-point Energies -1730.096621 Eh
Sum of electronic and thermal Energies -1730.084850 Eh
Sum of electronic and thermal Enthalpies -1730.083906 Eh
Sum of electronic and thermal Free Energies -1730.135081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0512 0.5492 -0.0069 1.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1245 -95.3635 -97.7533 2.3015 -0.0421 -0.0288

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