GENERAL INFO

Title: /vacuum/complexes ncsZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17331
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: -2839.59231958 Eh
Zero-point correction 0.015522 Eh
Thermal correction to Energy 0.029530 Eh
Thermal correction to Enthalpy 0.030474 Eh
Thermal correction to Gibbs Free Energy -0.029275 Eh
Sum of electronic and zero-point Energies -2839.576798 Eh
Sum of electronic and thermal Energies -2839.562790 Eh
Sum of electronic and thermal Enthalpies -2839.561846 Eh
Sum of electronic and thermal Free Energies -2839.621594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4085 0.0002 0.0096 1.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2399 -148.9118 -148.9106 0.0004 0.0048 -0.0001

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