GENERAL INFO

Title: /vacuum/complexes ncsalcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Al 1 Cl 3 N 1 S 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: -2114.46173857 Eh
Zero-point correction 0.015597 Eh
Thermal correction to Energy 0.024740 Eh
Thermal correction to Enthalpy 0.025684 Eh
Thermal correction to Gibbs Free Energy -0.021817 Eh
Sum of electronic and zero-point Energies -2114.446142 Eh
Sum of electronic and thermal Energies -2114.436999 Eh
Sum of electronic and thermal Enthalpies -2114.436055 Eh
Sum of electronic and thermal Free Energies -2114.483556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 -0.0011 -0.0011 0.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8983 -89.1153 -89.1151 0.0012 0.0020 0.0002

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