GENERAL INFO

Title: 000273012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N7O4
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: -1148.99675540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0800 -6.6825 -3.6263 9.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3507 -112.6609 -133.5724 31.1005 -5.0149 1.3601

JOB |

Energies

Energy Value Units
SCF Done: -1148.99677857 Eh
Zero-point correction 0.288888 Eh
Thermal correction to Energy 0.309360 Eh
Thermal correction to Enthalpy 0.310304 Eh
Thermal correction to Gibbs Free Energy 0.240064 Eh
Sum of electronic and zero-point Energies -1148.707891 Eh
Sum of electronic and thermal Energies -1148.687419 Eh
Sum of electronic and thermal Enthalpies -1148.686474 Eh
Sum of electronic and thermal Free Energies -1148.756714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1456 6.9372 -2.9794 9.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2273 -114.8214 -134.5046 31.8196 8.6808 0.8541

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