GENERAL INFO

Title: /vacuum/complexes scnincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 2 In 1 N 1 S 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: -1413.44214373 Eh
Zero-point correction 0.011860 Eh
Thermal correction to Energy 0.020410 Eh
Thermal correction to Enthalpy 0.021354 Eh
Thermal correction to Gibbs Free Energy -0.025768 Eh
Sum of electronic and zero-point Energies -1413.430284 Eh
Sum of electronic and thermal Energies -1413.421734 Eh
Sum of electronic and thermal Enthalpies -1413.420790 Eh
Sum of electronic and thermal Free Energies -1413.467912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3648 -1.5789 -0.0018 2.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8766 -67.6942 -59.4226 -4.8276 -0.0054 0.0011

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