GENERAL INFO

Title: 000295926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O3
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: -944.885801688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4266 -2.0734 0.0214 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6035 -118.9698 -116.6066 -15.0115 0.2011 0.0413

JOB |

Energies

Energy Value Units
SCF Done: -944.885800102 Eh
Zero-point correction 0.214983 Eh
Thermal correction to Energy 0.231297 Eh
Thermal correction to Enthalpy 0.232241 Eh
Thermal correction to Gibbs Free Energy 0.170130 Eh
Sum of electronic and zero-point Energies -944.670817 Eh
Sum of electronic and thermal Energies -944.654503 Eh
Sum of electronic and thermal Enthalpies -944.653559 Eh
Sum of electronic and thermal Free Energies -944.715670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4380 -2.0711 -0.0037 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4089 -119.1073 -116.6059 -15.0651 0.0160 -0.0149

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