GENERAL INFO

Title: /vacuum/complexes h2sfecl3bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 3 Fe 1 S 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1904.06584588 Eh
Zero-point correction 0.022133 Eh
Thermal correction to Energy 0.031266 Eh
Thermal correction to Enthalpy 0.032210 Eh
Thermal correction to Gibbs Free Energy -0.016460 Eh
Sum of electronic and zero-point Energies -1904.043713 Eh
Sum of electronic and thermal Energies -1904.034580 Eh
Sum of electronic and thermal Enthalpies -1904.033636 Eh
Sum of electronic and thermal Free Energies -1904.082306 Eh

Spin

S^2

S**2 before annihilation = 8.7657

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0028 3.7139 -2.9724 4.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7679 -65.1942 -69.3246 -1.9297 1.8838 -7.0578

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