GENERAL INFO

Title: 000267155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O4
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: -890.921652488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1202 3.3945 0.6504 6.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9282 -91.3011 -104.9819 -20.8112 -1.2500 2.1561

JOB |

Energies

Energy Value Units
SCF Done: -890.921634036 Eh
Zero-point correction 0.233960 Eh
Thermal correction to Energy 0.251685 Eh
Thermal correction to Enthalpy 0.252630 Eh
Thermal correction to Gibbs Free Energy 0.186115 Eh
Sum of electronic and zero-point Energies -890.687674 Eh
Sum of electronic and thermal Energies -890.669949 Eh
Sum of electronic and thermal Enthalpies -890.669005 Eh
Sum of electronic and thermal Free Energies -890.735519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2495 3.2363 0.3658 6.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7391 -89.5373 -105.2635 -19.3628 0.0670 1.5111

Report data Creative Commons License
This HTML file Creative Commons License