GENERAL INFO

Title: 000165142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 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: -1135.83736158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3936 -3.7224 -2.7817 7.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7696 -151.2831 -118.8990 4.0816 -21.0030 3.8016

JOB |

Energies

Energy Value Units
SCF Done: -1135.83738083 Eh
Zero-point correction 0.290356 Eh
Thermal correction to Energy 0.311398 Eh
Thermal correction to Enthalpy 0.312342 Eh
Thermal correction to Gibbs Free Energy 0.239114 Eh
Sum of electronic and zero-point Energies -1135.547025 Eh
Sum of electronic and thermal Energies -1135.525983 Eh
Sum of electronic and thermal Enthalpies -1135.525039 Eh
Sum of electronic and thermal Free Energies -1135.598267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3122 4.0122 2.5537 7.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0626 -150.9527 -119.1379 -3.0614 20.9513 6.4252

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