GENERAL INFO

Title: 000070120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -469.611684736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2335 1.2163 -0.0024 7.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5781 -64.9806 -54.2213 0.7094 0.0055 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -469.611711760 Eh
Zero-point correction 0.100959 Eh
Thermal correction to Energy 0.108916 Eh
Thermal correction to Enthalpy 0.109860 Eh
Thermal correction to Gibbs Free Energy 0.068607 Eh
Sum of electronic and zero-point Energies -469.510753 Eh
Sum of electronic and thermal Energies -469.502796 Eh
Sum of electronic and thermal Enthalpies -469.501852 Eh
Sum of electronic and thermal Free Energies -469.543105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3342 0.1238 0.0008 7.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0705 -64.1621 -54.2226 -4.7642 0.0025 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License