GENERAL INFO

Title: 000267169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O4
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: -1019.81213387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4793 5.3890 -0.4250 9.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2608 -123.1478 -122.1597 -11.2996 3.3040 1.1163

JOB |

Energies

Energy Value Units
SCF Done: -1019.81211771 Eh
Zero-point correction 0.215403 Eh
Thermal correction to Energy 0.232980 Eh
Thermal correction to Enthalpy 0.233924 Eh
Thermal correction to Gibbs Free Energy 0.167139 Eh
Sum of electronic and zero-point Energies -1019.596714 Eh
Sum of electronic and thermal Energies -1019.579138 Eh
Sum of electronic and thermal Enthalpies -1019.578194 Eh
Sum of electronic and thermal Free Energies -1019.644978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2893 -5.6441 -0.4163 9.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5005 -121.8627 -121.8843 -11.4287 -3.2704 -0.2648

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