GENERAL INFO

Title: /vacuum/complexes tiofenosnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -675.908640481 Eh
Zero-point correction 0.177382 Eh
Thermal correction to Energy 0.191444 Eh
Thermal correction to Enthalpy 0.192389 Eh
Thermal correction to Gibbs Free Energy 0.134090 Eh
Sum of electronic and zero-point Energies -675.731259 Eh
Sum of electronic and thermal Energies -675.717196 Eh
Sum of electronic and thermal Enthalpies -675.716252 Eh
Sum of electronic and thermal Free Energies -675.774550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4854 0.0026 0.7091 0.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3824 -58.7673 -65.7189 -0.0276 3.0785 0.0162

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