GENERAL INFO

Title: /vacuum/complexes nh2agnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -429.190483884 Eh
Zero-point correction 0.097919 Eh
Thermal correction to Energy 0.106205 Eh
Thermal correction to Enthalpy 0.107149 Eh
Thermal correction to Gibbs Free Energy 0.062908 Eh
Sum of electronic and zero-point Energies -429.092564 Eh
Sum of electronic and thermal Energies -429.084279 Eh
Sum of electronic and thermal Enthalpies -429.083335 Eh
Sum of electronic and thermal Free Energies -429.127576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2952 0.1888 0.9700 9.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0218 -43.6450 -62.0421 -0.9177 -4.4885 -0.6726

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