GENERAL INFO

Title: 000299852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O4
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: -1006.26401388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3314 2.6117 1.6258 4.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0973 -120.9868 -125.5331 24.2730 8.9387 6.9026

JOB |

Energies

Energy Value Units
SCF Done: -1006.26399680 Eh
Zero-point correction 0.276091 Eh
Thermal correction to Energy 0.294987 Eh
Thermal correction to Enthalpy 0.295931 Eh
Thermal correction to Gibbs Free Energy 0.225614 Eh
Sum of electronic and zero-point Energies -1005.987905 Eh
Sum of electronic and thermal Energies -1005.969010 Eh
Sum of electronic and thermal Enthalpies -1005.968066 Eh
Sum of electronic and thermal Free Energies -1006.038383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3474 -3.0561 0.1186 4.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7104 -115.9123 -130.8482 -25.0798 5.9551 2.1693

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