GENERAL INFO

Title: /Molecules/HNO3 HNO3_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492779
Program: vasp 6.4.2
Author: Floriano Costa, Gabriel: Barroso-Martinez, Jaxiry: Fenoll Silvestre, Didac Armand: Escudero-Escribano, María: Garcia Melchor, Max
Formula: HNO3
Calculation type: Single point
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 24.0000
EDIFF:
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.0
b = 17.236244
c = 16.977643
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
N 5.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -28.79993917 eV
E0: -28.79993917 eV
dE: -0.0000305987 eV
E-fermi: -7.865 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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