GENERAL INFO

Title: 000240865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O7
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: -1189.89829395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9811 -0.7374 -1.1635 4.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8967 -156.1573 -123.7910 -2.5337 -6.1361 -3.1177

JOB |

Energies

Energy Value Units
SCF Done: -1189.89831528 Eh
Zero-point correction 0.211195 Eh
Thermal correction to Energy 0.231416 Eh
Thermal correction to Enthalpy 0.232361 Eh
Thermal correction to Gibbs Free Energy 0.160314 Eh
Sum of electronic and zero-point Energies -1189.687121 Eh
Sum of electronic and thermal Energies -1189.666899 Eh
Sum of electronic and thermal Enthalpies -1189.665955 Eh
Sum of electronic and thermal Free Energies -1189.738001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1298 -0.5388 0.6299 4.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0819 -155.3636 -126.0701 2.7367 -6.5254 -6.8510

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