GENERAL INFO

Title: 000122620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 4
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: -1001.58255916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1196 6.4701 3.1423 13.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2476 -112.5032 -121.9114 -25.2450 -28.6932 -8.2337

JOB |

Energies

Energy Value Units
SCF Done: -1001.58248466 Eh
Zero-point correction 0.273360 Eh
Thermal correction to Energy 0.290673 Eh
Thermal correction to Enthalpy 0.291617 Eh
Thermal correction to Gibbs Free Energy 0.228008 Eh
Sum of electronic and zero-point Energies -1001.309125 Eh
Sum of electronic and thermal Energies -1001.291812 Eh
Sum of electronic and thermal Enthalpies -1001.290867 Eh
Sum of electronic and thermal Free Energies -1001.354477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7631 5.4147 -2.7744 13.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7292 -119.4764 -108.3668 -38.2343 4.1175 -3.6717

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