GENERAL INFO

Title: /vacuum/complexes ncsincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16007
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: -1413.46436175 Eh
Zero-point correction 0.012719 Eh
Thermal correction to Energy 0.020947 Eh
Thermal correction to Enthalpy 0.021892 Eh
Thermal correction to Gibbs Free Energy -0.025263 Eh
Sum of electronic and zero-point Energies -1413.451643 Eh
Sum of electronic and thermal Energies -1413.443414 Eh
Sum of electronic and thermal Enthalpies -1413.442470 Eh
Sum of electronic and thermal Free Energies -1413.489625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9477 -0.0134 -0.0043 0.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9437 -69.8372 -58.6473 -0.0036 -0.0044 0.0000

Report data Creative Commons License
This HTML file Creative Commons License