GENERAL INFO

Title: /vacuum/complexes scucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 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: -2 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -688.432577555 Eh
Zero-point correction 0.008543 Eh
Thermal correction to Energy 0.013817 Eh
Thermal correction to Enthalpy 0.014761 Eh
Thermal correction to Gibbs Free Energy -0.018712 Eh
Sum of electronic and zero-point Energies -688.424034 Eh
Sum of electronic and thermal Energies -688.418761 Eh
Sum of electronic and thermal Enthalpies -688.417817 Eh
Sum of electronic and thermal Free Energies -688.451290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.5282 3.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4172 -52.4172 -110.2345 0.0000 0.0000 0.0000

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