GENERAL INFO

Title: 000211782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O3
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: -701.597303357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8224 2.1349 1.0190 6.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8809 -95.6191 -81.1166 12.7634 1.2290 0.6348

JOB |

Energies

Energy Value Units
SCF Done: -701.597313459 Eh
Zero-point correction 0.213814 Eh
Thermal correction to Energy 0.228513 Eh
Thermal correction to Enthalpy 0.229457 Eh
Thermal correction to Gibbs Free Energy 0.170374 Eh
Sum of electronic and zero-point Energies -701.383499 Eh
Sum of electronic and thermal Energies -701.368800 Eh
Sum of electronic and thermal Enthalpies -701.367856 Eh
Sum of electronic and thermal Free Energies -701.426940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7205 2.4310 -0.9287 6.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1625 -97.4123 -81.0868 -12.9636 1.3898 -0.5376

Report data Creative Commons License
This HTML file Creative Commons License