GENERAL INFO

Title: 000290222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O2
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: -1025.55299869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8765 1.4367 0.8746 2.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6184 -140.2775 -139.7866 7.7245 2.6308 -5.9280

JOB |

Energies

Energy Value Units
SCF Done: -1025.55300023 Eh
Zero-point correction 0.300640 Eh
Thermal correction to Energy 0.321493 Eh
Thermal correction to Enthalpy 0.322437 Eh
Thermal correction to Gibbs Free Energy 0.249726 Eh
Sum of electronic and zero-point Energies -1025.252361 Eh
Sum of electronic and thermal Energies -1025.231507 Eh
Sum of electronic and thermal Enthalpies -1025.230563 Eh
Sum of electronic and thermal Free Energies -1025.303274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8067 -1.5070 0.9037 2.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8325 -145.5470 -135.3187 -6.7189 1.3579 3.3474

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