GENERAL INFO

Title: /vacuum/complexes ncssnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 9 N 1 S 1 Sn 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: -614.202557254 Eh
Zero-point correction 0.119107 Eh
Thermal correction to Energy 0.131677 Eh
Thermal correction to Enthalpy 0.132621 Eh
Thermal correction to Gibbs Free Energy 0.074692 Eh
Sum of electronic and zero-point Energies -614.083450 Eh
Sum of electronic and thermal Energies -614.070880 Eh
Sum of electronic and thermal Enthalpies -614.069936 Eh
Sum of electronic and thermal Free Energies -614.127866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1003 -0.0090 -0.0310 6.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6683 -60.8470 -60.8492 -0.0112 -0.0269 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License