GENERAL INFO

Title: 000153256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 5
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: -1021.30180535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4277 0.8735 -0.2148 3.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0336 -119.8783 -112.9800 4.3998 -2.3505 -0.5852

JOB |

Energies

Energy Value Units
SCF Done: -1021.30179727 Eh
Zero-point correction 0.257663 Eh
Thermal correction to Energy 0.275635 Eh
Thermal correction to Enthalpy 0.276580 Eh
Thermal correction to Gibbs Free Energy 0.210728 Eh
Sum of electronic and zero-point Energies -1021.044135 Eh
Sum of electronic and thermal Energies -1021.026162 Eh
Sum of electronic and thermal Enthalpies -1021.025218 Eh
Sum of electronic and thermal Free Energies -1021.091069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3793 1.0576 0.1417 3.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7113 -119.4290 -113.1197 -2.9128 -2.7027 0.5876

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