GENERAL INFO

Title: 000042938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 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: -1022.28290894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7210 0.9841 -0.0364 2.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2780 -141.6944 -121.2250 39.7742 -0.7475 0.1688

JOB |

Energies

Energy Value Units
SCF Done: -1022.28290768 Eh
Zero-point correction 0.260382 Eh
Thermal correction to Energy 0.281344 Eh
Thermal correction to Enthalpy 0.282288 Eh
Thermal correction to Gibbs Free Energy 0.206507 Eh
Sum of electronic and zero-point Energies -1022.022526 Eh
Sum of electronic and thermal Energies -1022.001564 Eh
Sum of electronic and thermal Enthalpies -1022.000620 Eh
Sum of electronic and thermal Free Energies -1022.076401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7249 -0.9739 0.0132 2.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8201 -142.2262 -121.2280 39.3481 0.0336 0.0496

Report data Creative Commons License
This HTML file Creative Commons License