GENERAL INFO

Title: /vacuum/complexes nchnbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 9 N 5 Nb 1
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -374.167266539 Eh
Zero-point correction 0.121368 Eh
Thermal correction to Energy 0.133209 Eh
Thermal correction to Enthalpy 0.134153 Eh
Thermal correction to Gibbs Free Energy 0.084873 Eh
Sum of electronic and zero-point Energies -374.045898 Eh
Sum of electronic and thermal Energies -374.034057 Eh
Sum of electronic and thermal Enthalpies -374.033113 Eh
Sum of electronic and thermal Free Energies -374.082393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3286 -0.0010 0.4177 3.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4881 -48.0419 -47.3755 -0.0029 0.6682 -0.0009

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