GENERAL INFO

Title: 000158795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 5 O 5
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: -1193.26772896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5444 -1.9720 -1.7007 5.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4865 -155.8118 -137.0411 4.4076 2.4202 0.0363

JOB |

Energies

Energy Value Units
SCF Done: -1193.26766507 Eh
Zero-point correction 0.339262 Eh
Thermal correction to Energy 0.360616 Eh
Thermal correction to Enthalpy 0.361560 Eh
Thermal correction to Gibbs Free Energy 0.286438 Eh
Sum of electronic and zero-point Energies -1192.928403 Eh
Sum of electronic and thermal Energies -1192.907049 Eh
Sum of electronic and thermal Enthalpies -1192.906105 Eh
Sum of electronic and thermal Free Energies -1192.981227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5500 -1.7762 1.8901 5.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4590 -155.3988 -137.1888 -4.7335 2.9522 1.5357

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