GENERAL INFO

Title: /vacuum/complexes sime3rush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 13 Ru 1 Si 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2099.56462132 Eh
Zero-point correction 0.149340 Eh
Thermal correction to Energy 0.167592 Eh
Thermal correction to Enthalpy 0.168536 Eh
Thermal correction to Gibbs Free Energy 0.102496 Eh
Sum of electronic and zero-point Energies -2099.415281 Eh
Sum of electronic and thermal Energies -2099.397030 Eh
Sum of electronic and thermal Enthalpies -2099.396085 Eh
Sum of electronic and thermal Free Energies -2099.462126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8337 0.5911 0.0012 2.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0131 -125.1909 -127.3721 -3.3076 -0.0045 0.0038

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