GENERAL INFO

Title: /vacuum/complexes ncscunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 9 Cu 1 N 4 S 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -857.947935013 Eh
Zero-point correction 0.127305 Eh
Thermal correction to Energy 0.140649 Eh
Thermal correction to Enthalpy 0.141593 Eh
Thermal correction to Gibbs Free Energy 0.083356 Eh
Sum of electronic and zero-point Energies -857.820630 Eh
Sum of electronic and thermal Energies -857.807286 Eh
Sum of electronic and thermal Enthalpies -857.806342 Eh
Sum of electronic and thermal Free Energies -857.864579 Eh

Spin

S^2

S**2 before annihilation = 0.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2677 0.0114 2.2494 10.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2765 -32.9758 -49.9409 -0.0143 -3.0089 -0.0058

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