GENERAL INFO

Title: /vacuum/complexes nh3agnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7 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: -429.641543738 Eh
Zero-point correction 0.113309 Eh
Thermal correction to Energy 0.121804 Eh
Thermal correction to Enthalpy 0.122749 Eh
Thermal correction to Gibbs Free Energy 0.076979 Eh
Sum of electronic and zero-point Energies -429.528235 Eh
Sum of electronic and thermal Energies -429.519739 Eh
Sum of electronic and thermal Enthalpies -429.518795 Eh
Sum of electronic and thermal Free Energies -429.564564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3033 -0.0015 -0.0001 1.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.6577 -39.1572 -54.9771 -0.0010 -0.0003 0.0000

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