GENERAL INFO

Title: /vacuum/complexes shsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 10 S 1 Sn 1
Calculation type: Single point TS
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: -521.946520006 Eh
Zero-point correction 0.117504 Eh
Thermal correction to Energy 0.128589 Eh
Thermal correction to Enthalpy 0.129534 Eh
Thermal correction to Gibbs Free Energy 0.079325 Eh
Sum of electronic and zero-point Energies -521.829016 Eh
Sum of electronic and thermal Energies -521.817931 Eh
Sum of electronic and thermal Enthalpies -521.816986 Eh
Sum of electronic and thermal Free Energies -521.867195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7859 -0.7924 -0.0001 2.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1389 -49.6698 -53.4538 -2.9258 0.0004 -0.0022

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