GENERAL INFO

Title: 000266676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O8
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: -1269.91887262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5207 1.4910 1.7991 6.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0054 -160.6055 -135.3871 -13.7258 2.5208 -2.4676

JOB |

Energies

Energy Value Units
SCF Done: -1269.91880117 Eh
Zero-point correction 0.306749 Eh
Thermal correction to Energy 0.330286 Eh
Thermal correction to Enthalpy 0.331230 Eh
Thermal correction to Gibbs Free Energy 0.252095 Eh
Sum of electronic and zero-point Energies -1269.612052 Eh
Sum of electronic and thermal Energies -1269.588515 Eh
Sum of electronic and thermal Enthalpies -1269.587571 Eh
Sum of electronic and thermal Free Energies -1269.666706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5471 1.4866 -1.7039 6.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6893 -158.3559 -136.3159 12.7051 -1.8061 6.4074

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