GENERAL INFO

Title: 000291429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O4
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: -1176.83914665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3667 0.4513 -0.0768 9.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7381 -156.4445 -141.2270 -6.6909 -1.3332 -1.4614

JOB |

Energies

Energy Value Units
SCF Done: -1176.83917440 Eh
Zero-point correction 0.328116 Eh
Thermal correction to Energy 0.351514 Eh
Thermal correction to Enthalpy 0.352458 Eh
Thermal correction to Gibbs Free Energy 0.273419 Eh
Sum of electronic and zero-point Energies -1176.511059 Eh
Sum of electronic and thermal Energies -1176.487660 Eh
Sum of electronic and thermal Enthalpies -1176.486716 Eh
Sum of electronic and thermal Free Energies -1176.565755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3735 -0.2311 0.1827 9.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7756 -155.2453 -141.6809 -5.3631 -3.0653 -2.6322

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