GENERAL INFO

Title: /vacuum/complexes scnsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15868
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: -614.187933105 Eh
Zero-point correction 0.118832 Eh
Thermal correction to Energy 0.131407 Eh
Thermal correction to Enthalpy 0.132351 Eh
Thermal correction to Gibbs Free Energy 0.077362 Eh
Sum of electronic and zero-point Energies -614.069101 Eh
Sum of electronic and thermal Energies -614.056526 Eh
Sum of electronic and thermal Enthalpies -614.055582 Eh
Sum of electronic and thermal Free Energies -614.110571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1957 0.1850 0.0008 6.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4776 -62.7677 -60.8280 -4.3855 -0.0009 -0.0007

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