GENERAL INFO

Title: 000163837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 O 6
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: -1214.36167266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9981 -3.7553 -2.1915 5.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1402 -126.5442 -137.9952 5.2960 1.8833 6.5557

JOB |

Energies

Energy Value Units
SCF Done: -1214.36164180 Eh
Zero-point correction 0.344092 Eh
Thermal correction to Energy 0.369213 Eh
Thermal correction to Enthalpy 0.370157 Eh
Thermal correction to Gibbs Free Energy 0.285055 Eh
Sum of electronic and zero-point Energies -1214.017550 Eh
Sum of electronic and thermal Energies -1213.992429 Eh
Sum of electronic and thermal Enthalpies -1213.991484 Eh
Sum of electronic and thermal Free Energies -1214.076586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6564 3.6075 0.4401 5.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4243 -125.3102 -136.6461 -5.1849 9.6731 4.2188

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