GENERAL INFO

Title: /vacuum/complexes nhccucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cu 1 N 3
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -516.471271847 Eh
Zero-point correction 0.081824 Eh
Thermal correction to Energy 0.089895 Eh
Thermal correction to Enthalpy 0.090839 Eh
Thermal correction to Gibbs Free Energy 0.047498 Eh
Sum of electronic and zero-point Energies -516.389448 Eh
Sum of electronic and thermal Energies -516.381377 Eh
Sum of electronic and thermal Enthalpies -516.380433 Eh
Sum of electronic and thermal Free Energies -516.423774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6011 -0.0001 -0.0001 13.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6119 -41.5322 -56.5385 -0.0001 0.0007 0.0002

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