GENERAL INFO

Title: /vacuum/complexes scnticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17171
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1930.19090542 Eh
Zero-point correction 0.014272 Eh
Thermal correction to Energy 0.024025 Eh
Thermal correction to Enthalpy 0.024969 Eh
Thermal correction to Gibbs Free Energy -0.023859 Eh
Sum of electronic and zero-point Energies -1930.176634 Eh
Sum of electronic and thermal Energies -1930.166881 Eh
Sum of electronic and thermal Enthalpies -1930.165937 Eh
Sum of electronic and thermal Free Energies -1930.214764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6142 1.4899 0.0001 3.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5041 -77.9349 -79.7782 3.8084 0.0004 -0.0001

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