GENERAL INFO

Title: 000263457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N5O4
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: -1154.96738156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1062 4.6426 3.2225 6.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4097 -133.1461 -140.8080 50.2480 28.5308 12.4046

JOB |

Energies

Energy Value Units
SCF Done: -1154.96728355 Eh
Zero-point correction 0.314098 Eh
Thermal correction to Energy 0.337521 Eh
Thermal correction to Enthalpy 0.338466 Eh
Thermal correction to Gibbs Free Energy 0.255468 Eh
Sum of electronic and zero-point Energies -1154.653186 Eh
Sum of electronic and thermal Energies -1154.629762 Eh
Sum of electronic and thermal Enthalpies -1154.628818 Eh
Sum of electronic and thermal Free Energies -1154.711815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2138 -4.9676 2.5248 6.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5431 -131.3245 -144.7939 53.8867 -22.8429 -9.5861

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