GENERAL INFO

Title: 000214820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O3
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -985.983385640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6015 3.2539 1.0465 3.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6996 -54.7851 -92.0834 -2.9319 0.8216 20.3344

JOB |

Energies

Energy Value Units
SCF Done: -985.983411341 Eh
Zero-point correction 0.294078 Eh
Thermal correction to Energy 0.312987 Eh
Thermal correction to Enthalpy 0.313931 Eh
Thermal correction to Gibbs Free Energy 0.245871 Eh
Sum of electronic and zero-point Energies -985.689334 Eh
Sum of electronic and thermal Energies -985.670425 Eh
Sum of electronic and thermal Enthalpies -985.669481 Eh
Sum of electronic and thermal Free Energies -985.737541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3545 -2.4301 1.6126 3.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7256 -47.1006 -99.9171 -1.7206 4.5587 5.1095

Report data Creative Commons License
This HTML file Creative Commons License