GENERAL INFO

Title: 000286020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O5
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: -1174.90287972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7342 -3.3038 -0.5495 3.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5952 -138.4086 -137.5936 -0.7182 6.3336 -0.1802

JOB |

Energies

Energy Value Units
SCF Done: -1174.90282952 Eh
Zero-point correction 0.303433 Eh
Thermal correction to Energy 0.325667 Eh
Thermal correction to Enthalpy 0.326612 Eh
Thermal correction to Gibbs Free Energy 0.245249 Eh
Sum of electronic and zero-point Energies -1174.599397 Eh
Sum of electronic and thermal Energies -1174.577162 Eh
Sum of electronic and thermal Enthalpies -1174.576218 Eh
Sum of electronic and thermal Free Energies -1174.657580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7369 3.3451 0.1308 3.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1515 -139.0149 -137.7559 0.8619 -6.0480 0.0834

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