GENERAL INFO

Title: /vacuum/complexes smeticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 S 1 Ti 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1877.28009109 Eh
Zero-point correction 0.043557 Eh
Thermal correction to Energy 0.053387 Eh
Thermal correction to Enthalpy 0.054331 Eh
Thermal correction to Gibbs Free Energy 0.004765 Eh
Sum of electronic and zero-point Energies -1877.236535 Eh
Sum of electronic and thermal Energies -1877.226704 Eh
Sum of electronic and thermal Enthalpies -1877.225760 Eh
Sum of electronic and thermal Free Energies -1877.275326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3480 0.1322 -0.0004 2.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5065 -78.8136 -78.9752 -0.4459 -0.0064 0.0005

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