GENERAL INFO

Title: 000148034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 6 O 6
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: -1397.36146542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5751 -0.6036 2.0509 8.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4458 -130.5011 -176.2913 40.1940 4.8935 2.0991

JOB |

Energies

Energy Value Units
SCF Done: -1397.36148110 Eh
Zero-point correction 0.323690 Eh
Thermal correction to Energy 0.348333 Eh
Thermal correction to Enthalpy 0.349277 Eh
Thermal correction to Gibbs Free Energy 0.266476 Eh
Sum of electronic and zero-point Energies -1397.037791 Eh
Sum of electronic and thermal Energies -1397.013148 Eh
Sum of electronic and thermal Enthalpies -1397.012204 Eh
Sum of electronic and thermal Free Energies -1397.095005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6408 1.0445 1.5338 8.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5545 -133.4804 -176.3831 41.1117 -10.0229 -4.4243

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