GENERAL INFO

Title: 000284725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O3
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: -1100.67313241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2673 0.5507 -0.6182 0.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0422 -121.3008 -145.4262 15.0654 -6.4369 -0.6861

JOB |

Energies

Energy Value Units
SCF Done: -1100.67316152 Eh
Zero-point correction 0.306757 Eh
Thermal correction to Energy 0.327556 Eh
Thermal correction to Enthalpy 0.328500 Eh
Thermal correction to Gibbs Free Energy 0.254964 Eh
Sum of electronic and zero-point Energies -1100.366404 Eh
Sum of electronic and thermal Energies -1100.345606 Eh
Sum of electronic and thermal Enthalpies -1100.344661 Eh
Sum of electronic and thermal Free Energies -1100.418198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2300 0.5582 -0.6267 0.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8347 -120.7303 -146.3937 15.3424 -3.0349 1.0297

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