GENERAL INFO

Title: 000252598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O4
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: -1059.10274055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3914 0.7673 0.0061 10.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2854 -136.8656 -129.0678 5.5756 -0.0548 0.1270

JOB |

Energies

Energy Value Units
SCF Done: -1059.10273308 Eh
Zero-point correction 0.245066 Eh
Thermal correction to Energy 0.264397 Eh
Thermal correction to Enthalpy 0.265341 Eh
Thermal correction to Gibbs Free Energy 0.194489 Eh
Sum of electronic and zero-point Energies -1058.857667 Eh
Sum of electronic and thermal Energies -1058.838336 Eh
Sum of electronic and thermal Enthalpies -1058.837392 Eh
Sum of electronic and thermal Free Energies -1058.908244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3994 -0.6509 0.0016 10.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4705 -136.9807 -129.0658 5.7314 -0.0443 0.0065

Report data Creative Commons License
This HTML file Creative Commons License