GENERAL INFO

Title: /vacuum/complexes nh2cucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 2 Cu 1 N 2
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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -346.262215428 Eh
Zero-point correction 0.031377 Eh
Thermal correction to Energy 0.037182 Eh
Thermal correction to Enthalpy 0.038126 Eh
Thermal correction to Gibbs Free Energy 0.003081 Eh
Sum of electronic and zero-point Energies -346.230838 Eh
Sum of electronic and thermal Energies -346.225034 Eh
Sum of electronic and thermal Enthalpies -346.224089 Eh
Sum of electronic and thermal Free Energies -346.259135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0279 3.4433 0.0000 3.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4278 -64.5485 -33.4062 -3.8591 0.0000 0.0000

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