GENERAL INFO

Title: 000240488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149606
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: -1323.16503760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0222 0.0000 0.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7233 -166.9938 -140.5088 -0.0069 9.9886 -0.0194

JOB |

Energies

Energy Value Units
SCF Done: -1323.16504131 Eh
Zero-point correction 0.324347 Eh
Thermal correction to Energy 0.347411 Eh
Thermal correction to Enthalpy 0.348355 Eh
Thermal correction to Gibbs Free Energy 0.268019 Eh
Sum of electronic and zero-point Energies -1322.840695 Eh
Sum of electronic and thermal Energies -1322.817631 Eh
Sum of electronic and thermal Enthalpies -1322.816687 Eh
Sum of electronic and thermal Free Energies -1322.897022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0222 0.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8190 -140.4128 -166.9915 10.1159 -0.0003 0.0005

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