GENERAL INFO

Title: 000291917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O6
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: -1209.33291074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9989 -0.2818 -0.8329 7.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4135 -158.9813 -137.3656 2.4384 9.0292 7.9063

JOB |

Energies

Energy Value Units
SCF Done: -1209.33293886 Eh
Zero-point correction 0.252035 Eh
Thermal correction to Energy 0.273635 Eh
Thermal correction to Enthalpy 0.274579 Eh
Thermal correction to Gibbs Free Energy 0.199896 Eh
Sum of electronic and zero-point Energies -1209.080903 Eh
Sum of electronic and thermal Energies -1209.059304 Eh
Sum of electronic and thermal Enthalpies -1209.058360 Eh
Sum of electronic and thermal Free Energies -1209.133043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9443 0.7981 -0.9486 7.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7756 -158.9610 -138.1088 -1.8393 -9.3468 7.7759

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