GENERAL INFO

Title: /vacuum/complexes sime3mosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 Mo 1 Si 1 S 3
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: -1673.93801198 Eh
Zero-point correction 0.140329 Eh
Thermal correction to Energy 0.156180 Eh
Thermal correction to Enthalpy 0.157124 Eh
Thermal correction to Gibbs Free Energy 0.096525 Eh
Sum of electronic and zero-point Energies -1673.797683 Eh
Sum of electronic and thermal Energies -1673.781832 Eh
Sum of electronic and thermal Enthalpies -1673.780888 Eh
Sum of electronic and thermal Free Energies -1673.841487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6033 0.6946 0.6854 1.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1098 -102.2064 -101.5590 0.8857 2.0647 2.7228

Report data Creative Commons License
This HTML file Creative Commons License