GENERAL INFO

Title: 000253561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N6O4
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: -1286.15315492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9646 -5.7404 4.1698 8.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7923 -155.2195 -169.2275 -22.5089 -1.9783 -6.8735

JOB |

Energies

Energy Value Units
SCF Done: -1286.15311214 Eh
Zero-point correction 0.338476 Eh
Thermal correction to Energy 0.363920 Eh
Thermal correction to Enthalpy 0.364864 Eh
Thermal correction to Gibbs Free Energy 0.277318 Eh
Sum of electronic and zero-point Energies -1285.814636 Eh
Sum of electronic and thermal Energies -1285.789192 Eh
Sum of electronic and thermal Enthalpies -1285.788248 Eh
Sum of electronic and thermal Free Energies -1285.875794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4349 -8.1159 -0.0919 8.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9045 -165.9655 -156.8591 -10.3139 -21.5384 -0.4728

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