GENERAL INFO

Title: 000056768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1021.62748095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.6190 -1.9009 -1.2100 30.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.5832 -107.0585 -107.3918 -5.5578 -8.9671 0.8921

JOB |

Energies

Energy Value Units
SCF Done: -1021.62747459 Eh
Zero-point correction 0.265898 Eh
Thermal correction to Energy 0.285367 Eh
Thermal correction to Enthalpy 0.286312 Eh
Thermal correction to Gibbs Free Energy 0.216244 Eh
Sum of electronic and zero-point Energies -1021.361577 Eh
Sum of electronic and thermal Energies -1021.342107 Eh
Sum of electronic and thermal Enthalpies -1021.341163 Eh
Sum of electronic and thermal Free Energies -1021.411231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-29.8894 -0.0975 -0.0335 29.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1254 -107.8576 -107.2954 -2.9404 -0.2536 -0.3129

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