GENERAL INFO

Title: /vacuum/complexes ncscucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 Cu 1 N 2 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -781.418897168 Eh
Zero-point correction 0.018191 Eh
Thermal correction to Energy 0.025534 Eh
Thermal correction to Enthalpy 0.026478 Eh
Thermal correction to Gibbs Free Energy -0.012873 Eh
Sum of electronic and zero-point Energies -781.400707 Eh
Sum of electronic and thermal Energies -781.393364 Eh
Sum of electronic and thermal Enthalpies -781.392419 Eh
Sum of electronic and thermal Free Energies -781.431770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2947 2.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3286 -52.3286 -118.8292 0.0000 0.0000 0.0000

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