GENERAL INFO

Title: /vacuum/complexes shcucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -689.143825373 Eh
Zero-point correction 0.015925 Eh
Thermal correction to Energy 0.021903 Eh
Thermal correction to Enthalpy 0.022847 Eh
Thermal correction to Gibbs Free Energy -0.013548 Eh
Sum of electronic and zero-point Energies -689.127900 Eh
Sum of electronic and thermal Energies -689.121922 Eh
Sum of electronic and thermal Enthalpies -689.120978 Eh
Sum of electronic and thermal Free Energies -689.157373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4431 -2.9858 0.0000 3.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4575 -80.1348 -44.4479 -6.9868 0.0000 0.0000

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