GENERAL INFO

Title: 000248227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O5
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: -1115.86110196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2876 -0.1586 0.0041 0.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1861 -141.8458 -119.3758 0.4456 0.0001 0.0234

JOB |

Energies

Energy Value Units
SCF Done: -1115.86110167 Eh
Zero-point correction 0.302417 Eh
Thermal correction to Energy 0.323539 Eh
Thermal correction to Enthalpy 0.324483 Eh
Thermal correction to Gibbs Free Energy 0.252216 Eh
Sum of electronic and zero-point Energies -1115.558685 Eh
Sum of electronic and thermal Energies -1115.537562 Eh
Sum of electronic and thermal Enthalpies -1115.536618 Eh
Sum of electronic and thermal Free Energies -1115.608886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2884 0.1572 0.0039 0.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1357 -141.8501 -119.3758 0.4803 0.0008 0.0130

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