GENERAL INFO

Title: 000253652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O3
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: -965.679287853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3864 3.0052 -0.5632 5.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0253 -121.6193 -119.1007 1.6708 -1.1301 4.9916

JOB |

Energies

Energy Value Units
SCF Done: -965.679273637 Eh
Zero-point correction 0.294802 Eh
Thermal correction to Energy 0.312466 Eh
Thermal correction to Enthalpy 0.313410 Eh
Thermal correction to Gibbs Free Energy 0.248967 Eh
Sum of electronic and zero-point Energies -965.384471 Eh
Sum of electronic and thermal Energies -965.366807 Eh
Sum of electronic and thermal Enthalpies -965.365863 Eh
Sum of electronic and thermal Free Energies -965.430307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4324 -2.9633 0.3963 5.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1936 -124.6823 -116.0463 2.3283 0.5272 -2.5617

Report data Creative Commons License
This HTML file Creative Commons License