GENERAL INFO

Title: 000292117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O5
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: -1021.40977574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4562 -0.0005 -6.1956 13.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0706 -115.8252 -116.4424 -4.2584 1.6348 -12.6222

JOB |

Energies

Energy Value Units
SCF Done: -1021.40976951 Eh
Zero-point correction 0.257278 Eh
Thermal correction to Energy 0.274967 Eh
Thermal correction to Enthalpy 0.275911 Eh
Thermal correction to Gibbs Free Energy 0.211862 Eh
Sum of electronic and zero-point Energies -1021.152492 Eh
Sum of electronic and thermal Energies -1021.134802 Eh
Sum of electronic and thermal Enthalpies -1021.133858 Eh
Sum of electronic and thermal Free Energies -1021.197908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5717 3.3698 -4.9127 13.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8433 -110.3548 -122.6829 -10.0763 -1.5284 -10.5721

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