GENERAL INFO

Title: 000071055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 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: -1064.08574733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9983 2.4293 0.1017 3.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7981 -130.4050 -115.9329 -14.9364 -14.8238 2.2203

JOB |

Energies

Energy Value Units
SCF Done: -1064.08579543 Eh
Zero-point correction 0.337271 Eh
Thermal correction to Energy 0.360465 Eh
Thermal correction to Enthalpy 0.361409 Eh
Thermal correction to Gibbs Free Energy 0.279006 Eh
Sum of electronic and zero-point Energies -1063.748525 Eh
Sum of electronic and thermal Energies -1063.725331 Eh
Sum of electronic and thermal Enthalpies -1063.724386 Eh
Sum of electronic and thermal Free Energies -1063.806790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0835 -2.1226 1.0274 3.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7613 -127.5641 -121.0632 18.2362 6.9650 7.0729

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