GENERAL INFO

Title: 000224715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O6
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: -1134.47823348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1699 0.1251 0.8098 9.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1600 -138.2776 -130.1165 6.4397 -13.3139 -3.9925

JOB |

Energies

Energy Value Units
SCF Done: -1134.47821901 Eh
Zero-point correction 0.262619 Eh
Thermal correction to Energy 0.284572 Eh
Thermal correction to Enthalpy 0.285516 Eh
Thermal correction to Gibbs Free Energy 0.207227 Eh
Sum of electronic and zero-point Energies -1134.215600 Eh
Sum of electronic and thermal Energies -1134.193647 Eh
Sum of electronic and thermal Enthalpies -1134.192703 Eh
Sum of electronic and thermal Free Energies -1134.270992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1803 0.2610 0.6432 9.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5381 -138.8467 -130.1505 6.2844 -14.0601 -3.2887

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