GENERAL INFO

Title: 000220709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O5
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: -1060.50279527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1947 1.8326 3.5569 8.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7359 -139.9340 -123.8957 11.0995 3.0357 0.7833

JOB |

Energies

Energy Value Units
SCF Done: -1060.50273478 Eh
Zero-point correction 0.281841 Eh
Thermal correction to Energy 0.302854 Eh
Thermal correction to Enthalpy 0.303798 Eh
Thermal correction to Gibbs Free Energy 0.228151 Eh
Sum of electronic and zero-point Energies -1060.220894 Eh
Sum of electronic and thermal Energies -1060.199881 Eh
Sum of electronic and thermal Enthalpies -1060.198937 Eh
Sum of electronic and thermal Free Energies -1060.274584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0986 1.6612 3.8247 8.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4600 -139.5997 -123.5640 10.0246 2.8275 -0.3144

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