GENERAL INFO

Title: 000237811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O5
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: -1095.04480055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 3.2701 0.0025 3.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2562 -128.3940 -128.2713 0.0012 0.0027 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1095.04480055 Eh
Zero-point correction 0.224101 Eh
Thermal correction to Energy 0.242777 Eh
Thermal correction to Enthalpy 0.243721 Eh
Thermal correction to Gibbs Free Energy 0.174418 Eh
Sum of electronic and zero-point Energies -1094.820699 Eh
Sum of electronic and thermal Energies -1094.802024 Eh
Sum of electronic and thermal Enthalpies -1094.801080 Eh
Sum of electronic and thermal Free Energies -1094.870382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -3.2701 0.0018 3.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2562 -128.1324 -128.2713 -0.0008 -0.0011 0.0077

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