GENERAL INFO

Title: 000065311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38566
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: -854.180620476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5088 -0.7864 3.1494 5.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1920 -107.8916 -96.0049 2.7436 5.4509 6.9747

JOB |

Energies

Energy Value Units
SCF Done: -854.180641009 Eh
Zero-point correction 0.254639 Eh
Thermal correction to Energy 0.271604 Eh
Thermal correction to Enthalpy 0.272548 Eh
Thermal correction to Gibbs Free Energy 0.208684 Eh
Sum of electronic and zero-point Energies -853.926002 Eh
Sum of electronic and thermal Energies -853.909037 Eh
Sum of electronic and thermal Enthalpies -853.908093 Eh
Sum of electronic and thermal Free Energies -853.971957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5756 0.6236 3.0889 5.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9791 -107.7950 -95.9400 2.7814 -5.2555 -7.1776

Report data Creative Commons License
This HTML file Creative Commons License