GENERAL INFO

Title: /vacuum/complexes ohagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 5 N 2 O 1 Ag 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -449.070805939 Eh
Zero-point correction 0.085837 Eh
Thermal correction to Energy 0.093854 Eh
Thermal correction to Enthalpy 0.094798 Eh
Thermal correction to Gibbs Free Energy 0.051114 Eh
Sum of electronic and zero-point Energies -448.984969 Eh
Sum of electronic and thermal Energies -448.976952 Eh
Sum of electronic and thermal Enthalpies -448.976008 Eh
Sum of electronic and thermal Free Energies -449.019692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3316 -1.3555 0.0001 10.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4167 -42.8612 -59.4938 5.8981 -0.0007 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License