GENERAL INFO

Title: /vacuum/complexes scnZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 5 N 1 S 1 Zr 1
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2839.56814877 Eh
Zero-point correction 0.014955 Eh
Thermal correction to Energy 0.029194 Eh
Thermal correction to Enthalpy 0.030138 Eh
Thermal correction to Gibbs Free Energy -0.030037 Eh
Sum of electronic and zero-point Energies -2839.553193 Eh
Sum of electronic and thermal Energies -2839.538955 Eh
Sum of electronic and thermal Enthalpies -2839.538011 Eh
Sum of electronic and thermal Free Energies -2839.598186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8643 0.7092 0.0035 3.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4172 -146.7999 -148.2068 -5.3653 0.0066 0.0034

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