GENERAL INFO

Title: /vacuum/complexes ncsticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 N 1 S 1 Ti 1
Calculation type: Single point TS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1930.23027163 Eh
Zero-point correction 0.015199 Eh
Thermal correction to Energy 0.024541 Eh
Thermal correction to Enthalpy 0.025485 Eh
Thermal correction to Gibbs Free Energy -0.023148 Eh
Sum of electronic and zero-point Energies -1930.215072 Eh
Sum of electronic and thermal Energies -1930.205730 Eh
Sum of electronic and thermal Enthalpies -1930.204786 Eh
Sum of electronic and thermal Free Energies -1930.253419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1126 0.0035 0.0000 1.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1546 -80.6511 -80.6536 -0.0048 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License