GENERAL INFO

Title: 000276394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O4
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: -1008.76124551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5703 -3.1034 -1.6334 5.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3270 -121.9025 -130.9847 1.1634 -21.2669 -5.6513

JOB |

Energies

Energy Value Units
SCF Done: -1008.76121574 Eh
Zero-point correction 0.320516 Eh
Thermal correction to Energy 0.341245 Eh
Thermal correction to Enthalpy 0.342189 Eh
Thermal correction to Gibbs Free Energy 0.271651 Eh
Sum of electronic and zero-point Energies -1008.440699 Eh
Sum of electronic and thermal Energies -1008.419971 Eh
Sum of electronic and thermal Enthalpies -1008.419027 Eh
Sum of electronic and thermal Free Energies -1008.489565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6761 -1.6615 2.9615 5.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1158 -119.4002 -135.0668 -12.9102 -15.6314 -2.2612

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