GENERAL INFO

Title: 000275012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O4
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: -1022.21114646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0536 -2.3447 -0.0676 9.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4469 -135.4625 -118.3763 -3.0228 -1.7548 -1.8932

JOB |

Energies

Energy Value Units
SCF Done: -1022.21114069 Eh
Zero-point correction 0.262845 Eh
Thermal correction to Energy 0.281409 Eh
Thermal correction to Enthalpy 0.282353 Eh
Thermal correction to Gibbs Free Energy 0.213958 Eh
Sum of electronic and zero-point Energies -1021.948296 Eh
Sum of electronic and thermal Energies -1021.929731 Eh
Sum of electronic and thermal Enthalpies -1021.928787 Eh
Sum of electronic and thermal Free Energies -1021.997183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0752 -2.2595 -0.0295 9.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2027 -135.5873 -118.1680 3.3877 -1.1868 0.6330

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