GENERAL INFO

Title: 000241638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146341
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: -1095.05814314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 6.5314 0.0012 6.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1546 -142.1105 -128.2988 -0.0031 0.0097 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1095.05814314 Eh
Zero-point correction 0.224321 Eh
Thermal correction to Energy 0.242299 Eh
Thermal correction to Enthalpy 0.243244 Eh
Thermal correction to Gibbs Free Energy 0.176143 Eh
Sum of electronic and zero-point Energies -1094.833822 Eh
Sum of electronic and thermal Energies -1094.815844 Eh
Sum of electronic and thermal Enthalpies -1094.814900 Eh
Sum of electronic and thermal Free Energies -1094.882000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 6.5314 0.0012 6.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1547 -141.5238 -128.2988 -0.0076 0.0097 -0.0034

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