GENERAL INFO

Title: 000262166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O4
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: -968.141532088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6817 -1.1239 -2.3534 6.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0424 -114.9097 -129.1621 0.1202 1.9768 -0.1552

JOB |

Energies

Energy Value Units
SCF Done: -968.141539921 Eh
Zero-point correction 0.269879 Eh
Thermal correction to Energy 0.287746 Eh
Thermal correction to Enthalpy 0.288690 Eh
Thermal correction to Gibbs Free Energy 0.221962 Eh
Sum of electronic and zero-point Energies -967.871661 Eh
Sum of electronic and thermal Energies -967.853794 Eh
Sum of electronic and thermal Enthalpies -967.852849 Eh
Sum of electronic and thermal Free Energies -967.919578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5824 -2.5070 -1.2786 6.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3549 -128.2485 -114.3884 -2.4650 -0.6502 0.5623

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