GENERAL INFO

Title: 000128715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -1021.39490991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7882 2.1061 -1.4363 3.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1176 -115.4591 -123.2780 13.2568 -19.3896 -1.6466

JOB |

Energies

Energy Value Units
SCF Done: -1021.39491454 Eh
Zero-point correction 0.253762 Eh
Thermal correction to Energy 0.274635 Eh
Thermal correction to Enthalpy 0.275580 Eh
Thermal correction to Gibbs Free Energy 0.198416 Eh
Sum of electronic and zero-point Energies -1021.141153 Eh
Sum of electronic and thermal Energies -1021.120279 Eh
Sum of electronic and thermal Enthalpies -1021.119335 Eh
Sum of electronic and thermal Free Energies -1021.196498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9543 1.3467 -2.0158 3.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0380 -122.5306 -118.0477 -19.6571 11.6092 0.3970

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