GENERAL INFO

Title: /vacuum/complexes nchagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 5 N 3 Ag 1
Calculation type: Single point Structure
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: -466.496438519 Eh
Zero-point correction 0.092673 Eh
Thermal correction to Energy 0.101385 Eh
Thermal correction to Enthalpy 0.102329 Eh
Thermal correction to Gibbs Free Energy 0.057044 Eh
Sum of electronic and zero-point Energies -466.403765 Eh
Sum of electronic and thermal Energies -466.395054 Eh
Sum of electronic and thermal Enthalpies -466.394110 Eh
Sum of electronic and thermal Free Energies -466.439394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5970 0.0059 0.0108 1.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
10.0978 -44.4311 -60.3413 0.0243 0.0423 -0.0003

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