GENERAL INFO

Title: 000128119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 6 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: -1098.25958856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6882 -8.6385 -2.0226 9.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8995 -142.4710 -133.2036 -34.2529 5.2803 -1.9946

JOB |

Energies

Energy Value Units
SCF Done: -1098.25955207 Eh
Zero-point correction 0.341233 Eh
Thermal correction to Energy 0.366068 Eh
Thermal correction to Enthalpy 0.367013 Eh
Thermal correction to Gibbs Free Energy 0.279992 Eh
Sum of electronic and zero-point Energies -1097.918319 Eh
Sum of electronic and thermal Energies -1097.893484 Eh
Sum of electronic and thermal Enthalpies -1097.892540 Eh
Sum of electronic and thermal Free Energies -1097.979560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0196 -8.4546 -3.0067 9.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3639 -146.6432 -134.0686 -31.0179 1.5135 -3.0045

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