GENERAL INFO

Title: /vacuum/complexes nh2snme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 11 N 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: -179.088800723 Eh
Zero-point correction 0.133054 Eh
Thermal correction to Energy 0.144108 Eh
Thermal correction to Enthalpy 0.145052 Eh
Thermal correction to Gibbs Free Energy 0.095396 Eh
Sum of electronic and zero-point Energies -178.955747 Eh
Sum of electronic and thermal Energies -178.944693 Eh
Sum of electronic and thermal Enthalpies -178.943749 Eh
Sum of electronic and thermal Free Energies -178.993404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.2448 -0.3085 1.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6040 -49.5070 -42.7162 0.0016 0.0000 2.0936

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