GENERAL INFO

Title: /vacuum/complexes nhck
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 N 2 K 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: -254.378992612 Eh
Zero-point correction 0.072985 Eh
Thermal correction to Energy 0.078877 Eh
Thermal correction to Enthalpy 0.079822 Eh
Thermal correction to Gibbs Free Energy 0.041716 Eh
Sum of electronic and zero-point Energies -254.306008 Eh
Sum of electronic and thermal Energies -254.300115 Eh
Sum of electronic and thermal Enthalpies -254.299171 Eh
Sum of electronic and thermal Free Energies -254.337277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5098 0.0000 0.0014 7.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
5.2150 -26.1577 -41.0468 -0.0012 -0.0002 -0.0002

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