GENERAL INFO

Title: 000038197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 6 O 8
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: -1547.45132881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2944 0.3740 0.1500 10.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9072 -180.9581 -169.8182 -5.6765 -3.8467 9.5303

JOB |

Energies

Energy Value Units
SCF Done: -1547.45133505 Eh
Zero-point correction 0.324862 Eh
Thermal correction to Energy 0.352468 Eh
Thermal correction to Enthalpy 0.353412 Eh
Thermal correction to Gibbs Free Energy 0.263528 Eh
Sum of electronic and zero-point Energies -1547.126474 Eh
Sum of electronic and thermal Energies -1547.098867 Eh
Sum of electronic and thermal Enthalpies -1547.097923 Eh
Sum of electronic and thermal Free Energies -1547.187807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2692 -0.7644 0.3029 10.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9513 -181.6241 -168.6944 -4.2590 3.2635 -9.0491

Report data Creative Commons License
This HTML file Creative Commons License