GENERAL INFO

Title: /vacuum/complexes h2sticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1838.24789016 Eh
Zero-point correction 0.023369 Eh
Thermal correction to Energy 0.031915 Eh
Thermal correction to Enthalpy 0.032859 Eh
Thermal correction to Gibbs Free Energy -0.012550 Eh
Sum of electronic and zero-point Energies -1838.224522 Eh
Sum of electronic and thermal Energies -1838.215975 Eh
Sum of electronic and thermal Enthalpies -1838.215031 Eh
Sum of electronic and thermal Free Energies -1838.260440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6700 -0.0002 1.1137 4.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7868 -59.2479 -61.3871 -0.0009 3.9590 0.0008

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