GENERAL INFO

Title: /vacuum/complexes smesnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -561.258493074 Eh
Zero-point correction 0.147666 Eh
Thermal correction to Energy 0.160285 Eh
Thermal correction to Enthalpy 0.161229 Eh
Thermal correction to Gibbs Free Energy 0.106749 Eh
Sum of electronic and zero-point Energies -561.110827 Eh
Sum of electronic and thermal Energies -561.098208 Eh
Sum of electronic and thermal Enthalpies -561.097264 Eh
Sum of electronic and thermal Free Energies -561.151744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4604 -2.0037 0.0010 2.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5240 -60.7258 -59.8554 4.4277 -0.0029 0.0005

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