GENERAL INFO

Title: 000277224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O3
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: -1025.72705733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4016 -3.6126 7.4504 8.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2597 -114.8063 -143.8785 -1.3440 7.4727 1.7129

JOB |

Energies

Energy Value Units
SCF Done: -1025.72708464 Eh
Zero-point correction 0.311836 Eh
Thermal correction to Energy 0.335347 Eh
Thermal correction to Enthalpy 0.336292 Eh
Thermal correction to Gibbs Free Energy 0.253118 Eh
Sum of electronic and zero-point Energies -1025.415249 Eh
Sum of electronic and thermal Energies -1025.391737 Eh
Sum of electronic and thermal Enthalpies -1025.390793 Eh
Sum of electronic and thermal Free Energies -1025.473966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5021 -2.7444 -7.8061 8.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4661 -115.3659 -144.4006 0.6164 12.4894 0.5275

Report data Creative Commons License
This HTML file Creative Commons License