GENERAL INFO

Title: 000091446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 7
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: -1134.86118326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4575 9.3153 -0.9346 11.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9607 -148.4422 -119.2481 -24.0555 10.2055 -5.8585

JOB |

Energies

Energy Value Units
SCF Done: -1134.86119654 Eh
Zero-point correction 0.281987 Eh
Thermal correction to Energy 0.303418 Eh
Thermal correction to Enthalpy 0.304362 Eh
Thermal correction to Gibbs Free Energy 0.231892 Eh
Sum of electronic and zero-point Energies -1134.579210 Eh
Sum of electronic and thermal Energies -1134.557779 Eh
Sum of electronic and thermal Enthalpies -1134.556835 Eh
Sum of electronic and thermal Free Energies -1134.629305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1349 9.6052 -0.2961 11.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4171 -146.3482 -121.2941 28.2808 6.4125 8.8351

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