GENERAL INFO

Title: 000259566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O5
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: -1252.15468659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5838 2.8352 0.0809 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3183 -177.7762 -138.4548 -22.1040 -13.0884 3.5329

JOB |

Energies

Energy Value Units
SCF Done: -1252.15463097 Eh
Zero-point correction 0.338910 Eh
Thermal correction to Energy 0.361303 Eh
Thermal correction to Enthalpy 0.362248 Eh
Thermal correction to Gibbs Free Energy 0.283291 Eh
Sum of electronic and zero-point Energies -1251.815721 Eh
Sum of electronic and thermal Energies -1251.793328 Eh
Sum of electronic and thermal Enthalpies -1251.792383 Eh
Sum of electronic and thermal Free Energies -1251.871340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6666 -2.4562 -1.2527 3.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2217 -173.2498 -143.5280 20.0931 18.9869 -10.7275

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