GENERAL INFO

Title: /vacuum/complexes sticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 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: -1 1

Full point group
Full point group C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -1837.48974089 Eh
Zero-point correction 0.005507 Eh
Thermal correction to Energy 0.012843 Eh
Thermal correction to Enthalpy 0.013788 Eh
Thermal correction to Gibbs Free Energy -0.027709 Eh
Sum of electronic and zero-point Energies -1837.484234 Eh
Sum of electronic and thermal Energies -1837.476897 Eh
Sum of electronic and thermal Enthalpies -1837.475953 Eh
Sum of electronic and thermal Free Energies -1837.517450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.2200 1.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0039 -83.0039 -85.1307 0.0000 0.0000 0.0000

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