GENERAL INFO

Title: 000292743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O3
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: -1003.71184603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2645 -0.8682 1.0174 1.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1302 -101.2231 -121.5899 12.1845 2.7025 0.7608

JOB |

Energies

Energy Value Units
SCF Done: -1003.71184150 Eh
Zero-point correction 0.297505 Eh
Thermal correction to Energy 0.319220 Eh
Thermal correction to Enthalpy 0.320164 Eh
Thermal correction to Gibbs Free Energy 0.246205 Eh
Sum of electronic and zero-point Energies -1003.414336 Eh
Sum of electronic and thermal Energies -1003.392622 Eh
Sum of electronic and thermal Enthalpies -1003.391677 Eh
Sum of electronic and thermal Free Energies -1003.465637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3225 -0.8816 -0.9888 1.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4572 -101.5446 -121.9022 -12.3789 2.0694 -0.0069

Report data Creative Commons License
This HTML file Creative Commons License