GENERAL INFO

Title: /vacuum/complexes cnsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 9 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: -215.979923051 Eh
Zero-point correction 0.116465 Eh
Thermal correction to Energy 0.127599 Eh
Thermal correction to Enthalpy 0.128543 Eh
Thermal correction to Gibbs Free Energy 0.078392 Eh
Sum of electronic and zero-point Energies -215.863458 Eh
Sum of electronic and thermal Energies -215.852324 Eh
Sum of electronic and thermal Enthalpies -215.851380 Eh
Sum of electronic and thermal Free Energies -215.901531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2677 0.0056 -0.0070 5.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1243 -47.3738 -47.3758 0.0188 -0.0132 0.0010

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