GENERAL INFO

Title: /vacuum/complexes shticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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: -1837.96133861 Eh
Zero-point correction 0.013272 Eh
Thermal correction to Energy 0.021376 Eh
Thermal correction to Enthalpy 0.022320 Eh
Thermal correction to Gibbs Free Energy -0.021674 Eh
Sum of electronic and zero-point Energies -1837.948067 Eh
Sum of electronic and thermal Energies -1837.939963 Eh
Sum of electronic and thermal Enthalpies -1837.939019 Eh
Sum of electronic and thermal Free Energies -1837.983013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2891 0.9763 -0.1103 1.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6035 -66.4947 -72.0012 -2.1798 0.2692 -0.6993

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