GENERAL INFO

Title: 000265510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O4
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: -946.269381441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7972 -1.5096 -0.6859 6.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0587 -107.4238 -110.9529 -4.7374 4.0827 -11.9769

JOB |

Energies

Energy Value Units
SCF Done: -946.269397649 Eh
Zero-point correction 0.253420 Eh
Thermal correction to Energy 0.269948 Eh
Thermal correction to Enthalpy 0.270892 Eh
Thermal correction to Gibbs Free Energy 0.208123 Eh
Sum of electronic and zero-point Energies -946.015978 Eh
Sum of electronic and thermal Energies -945.999450 Eh
Sum of electronic and thermal Enthalpies -945.998506 Eh
Sum of electronic and thermal Free Energies -946.061275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7470 -1.8340 -0.2623 6.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2925 -109.6626 -108.0784 -3.9263 4.8443 -12.4923

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