GENERAL INFO

Title: /vacuum/complexes smeznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 S 1 Zn 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: -705.196965485 Eh
Zero-point correction 0.074573 Eh
Thermal correction to Energy 0.082108 Eh
Thermal correction to Enthalpy 0.083052 Eh
Thermal correction to Gibbs Free Energy 0.040611 Eh
Sum of electronic and zero-point Energies -705.122392 Eh
Sum of electronic and thermal Energies -705.114857 Eh
Sum of electronic and thermal Enthalpies -705.113913 Eh
Sum of electronic and thermal Free Energies -705.156355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9567 1.7086 0.0000 1.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2577 -41.3437 -42.4180 -4.7444 -0.0034 0.0007

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