GENERAL INFO

Title: /vacuum/complexes smecucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 Cu 1 N 1 S 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: -728.449349718 Eh
Zero-point correction 0.045938 Eh
Thermal correction to Energy 0.053411 Eh
Thermal correction to Enthalpy 0.054355 Eh
Thermal correction to Gibbs Free Energy 0.012706 Eh
Sum of electronic and zero-point Energies -728.403411 Eh
Sum of electronic and thermal Energies -728.395938 Eh
Sum of electronic and thermal Enthalpies -728.394994 Eh
Sum of electronic and thermal Free Energies -728.436644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7737 1.1432 -0.0013 4.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0657 -50.5754 -50.6171 8.4950 0.0027 -0.0005

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