GENERAL INFO

Title: 000118884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 O 3
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: -872.398178191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1697 -1.4378 1.4990 3.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0024 -110.6694 -105.7509 -13.4965 6.5401 -0.3318

JOB |

Energies

Energy Value Units
SCF Done: -872.398166898 Eh
Zero-point correction 0.272301 Eh
Thermal correction to Energy 0.290819 Eh
Thermal correction to Enthalpy 0.291763 Eh
Thermal correction to Gibbs Free Energy 0.223530 Eh
Sum of electronic and zero-point Energies -872.125865 Eh
Sum of electronic and thermal Energies -872.107348 Eh
Sum of electronic and thermal Enthalpies -872.106404 Eh
Sum of electronic and thermal Free Energies -872.174637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1612 -1.5173 1.4370 3.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9301 -110.5093 -105.7281 -13.4677 5.8220 -0.5993

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