GENERAL INFO

Title: 000133400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 5 O 5
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: -1268.24376088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6742 1.1189 0.4468 4.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5338 -155.0872 -160.6029 7.5299 0.9379 3.0175

JOB |

Energies

Energy Value Units
SCF Done: -1268.24373273 Eh
Zero-point correction 0.324967 Eh
Thermal correction to Energy 0.349403 Eh
Thermal correction to Enthalpy 0.350347 Eh
Thermal correction to Gibbs Free Energy 0.265875 Eh
Sum of electronic and zero-point Energies -1267.918766 Eh
Sum of electronic and thermal Energies -1267.894330 Eh
Sum of electronic and thermal Enthalpies -1267.893386 Eh
Sum of electronic and thermal Free Energies -1267.977857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7018 -0.3674 -1.0256 4.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4228 -160.2322 -154.9681 -5.4612 -5.8244 3.2964

Report data Creative Commons License
This HTML file Creative Commons License