GENERAL INFO

Title: 000265289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N5O4
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: -1231.08906628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3252 0.1949 -1.2396 1.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4234 -158.4625 -150.5402 13.4842 -3.0690 -6.2307

JOB |

Energies

Energy Value Units
SCF Done: -1231.08895147 Eh
Zero-point correction 0.330561 Eh
Thermal correction to Energy 0.351707 Eh
Thermal correction to Enthalpy 0.352651 Eh
Thermal correction to Gibbs Free Energy 0.277596 Eh
Sum of electronic and zero-point Energies -1230.758390 Eh
Sum of electronic and thermal Energies -1230.737244 Eh
Sum of electronic and thermal Enthalpies -1230.736300 Eh
Sum of electronic and thermal Free Energies -1230.811355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2573 -0.5506 1.1450 1.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1230 -152.0264 -154.4626 -15.5049 -1.0325 -7.3816

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