GENERAL INFO

Title: /vacuum/complexes ssnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -521.400027162 Eh
Zero-point correction 0.107641 Eh
Thermal correction to Energy 0.118021 Eh
Thermal correction to Enthalpy 0.118966 Eh
Thermal correction to Gibbs Free Energy 0.070412 Eh
Sum of electronic and zero-point Energies -521.292386 Eh
Sum of electronic and thermal Energies -521.282006 Eh
Sum of electronic and thermal Enthalpies -521.281062 Eh
Sum of electronic and thermal Free Energies -521.329615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7310 0.0019 -0.0042 6.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4945 -63.2631 -63.2576 0.0008 0.0053 -0.0009

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