GENERAL INFO

Title: 000268566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N6O4
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: -1323.29167867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2443 0.9260 -1.8400 4.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7483 -161.6498 -187.8344 15.5366 15.7838 -5.4194

JOB |

Energies

Energy Value Units
SCF Done: -1323.29172586 Eh
Zero-point correction 0.323528 Eh
Thermal correction to Energy 0.348101 Eh
Thermal correction to Enthalpy 0.349045 Eh
Thermal correction to Gibbs Free Energy 0.265162 Eh
Sum of electronic and zero-point Energies -1322.968198 Eh
Sum of electronic and thermal Energies -1322.943625 Eh
Sum of electronic and thermal Enthalpies -1322.942681 Eh
Sum of electronic and thermal Free Energies -1323.026564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2434 -1.2209 1.6612 4.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4321 -186.4237 -161.6730 -21.8671 -5.3276 6.7708

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