GENERAL INFO

Title: 000112121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 6
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: -1080.42764280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2967 -3.6566 -1.0536 9.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9631 -134.3364 -124.3878 -7.5817 -4.0514 -5.9135

JOB |

Energies

Energy Value Units
SCF Done: -1080.42763156 Eh
Zero-point correction 0.270484 Eh
Thermal correction to Energy 0.291211 Eh
Thermal correction to Enthalpy 0.292156 Eh
Thermal correction to Gibbs Free Energy 0.218727 Eh
Sum of electronic and zero-point Energies -1080.157147 Eh
Sum of electronic and thermal Energies -1080.136420 Eh
Sum of electronic and thermal Enthalpies -1080.135476 Eh
Sum of electronic and thermal Free Energies -1080.208905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3359 -3.5244 -1.1875 9.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1754 -133.6465 -125.4504 -6.5966 -4.4914 -6.7708

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