GENERAL INFO

Title: 000108074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 4
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: -854.177224060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0992 -0.9330 -1.4144 8.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8917 -106.2555 -99.3072 0.8741 5.1459 -5.8020

JOB |

Energies

Energy Value Units
SCF Done: -854.177222030 Eh
Zero-point correction 0.254516 Eh
Thermal correction to Energy 0.271526 Eh
Thermal correction to Enthalpy 0.272470 Eh
Thermal correction to Gibbs Free Energy 0.208533 Eh
Sum of electronic and zero-point Energies -853.922707 Eh
Sum of electronic and thermal Energies -853.905697 Eh
Sum of electronic and thermal Enthalpies -853.904752 Eh
Sum of electronic and thermal Free Energies -853.968689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0292 1.4548 1.3722 8.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8013 -106.0881 -99.7710 -0.6513 -4.8787 -5.7515

Report data Creative Commons License
This HTML file Creative Commons License