GENERAL INFO

Title: 000225942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O4
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: -892.169140602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4139 3.5636 -1.1503 6.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7882 -138.9110 -98.8810 12.8435 10.5887 -7.4516

JOB |

Energies

Energy Value Units
SCF Done: -892.169099008 Eh
Zero-point correction 0.254806 Eh
Thermal correction to Energy 0.274821 Eh
Thermal correction to Enthalpy 0.275766 Eh
Thermal correction to Gibbs Free Energy 0.202085 Eh
Sum of electronic and zero-point Energies -891.914293 Eh
Sum of electronic and thermal Energies -891.894278 Eh
Sum of electronic and thermal Enthalpies -891.893333 Eh
Sum of electronic and thermal Free Energies -891.967014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5317 -3.1754 1.6272 6.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2176 -141.2447 -98.6001 -12.6764 -10.2543 -4.5134

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