GENERAL INFO

Title: 000025253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 8 O 3
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: -1129.04207938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1438 -1.9259 0.0054 10.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8845 -111.7890 -135.4437 20.0716 -0.0519 -0.0296

JOB |

Energies

Energy Value Units
SCF Done: -1129.04207952 Eh
Zero-point correction 0.295008 Eh
Thermal correction to Energy 0.316984 Eh
Thermal correction to Enthalpy 0.317928 Eh
Thermal correction to Gibbs Free Energy 0.240120 Eh
Sum of electronic and zero-point Energies -1128.747072 Eh
Sum of electronic and thermal Energies -1128.725096 Eh
Sum of electronic and thermal Enthalpies -1128.724152 Eh
Sum of electronic and thermal Free Energies -1128.801959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1565 1.8574 0.0069 10.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7370 -111.5324 -135.4438 19.8267 0.0590 0.0360

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