GENERAL INFO

Title: 000261813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168927
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: -1176.85776460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0175 -0.3642 -0.0417 10.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9475 -152.7917 -148.8687 2.4807 -0.8666 1.9907

JOB |

Energies

Energy Value Units
SCF Done: -1176.85775510 Eh
Zero-point correction 0.328770 Eh
Thermal correction to Energy 0.352367 Eh
Thermal correction to Enthalpy 0.353311 Eh
Thermal correction to Gibbs Free Energy 0.272012 Eh
Sum of electronic and zero-point Energies -1176.528985 Eh
Sum of electronic and thermal Energies -1176.505388 Eh
Sum of electronic and thermal Enthalpies -1176.504444 Eh
Sum of electronic and thermal Free Energies -1176.585743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0184 0.3172 0.1093 10.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3831 -153.2012 -148.4560 2.7961 0.2314 -1.4431

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