GENERAL INFO

Title: 000231977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O5
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: -1118.36543299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6851 -2.6033 -2.1673 4.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1912 -140.9252 -128.2875 -20.7058 4.3188 -8.2082

JOB |

Energies

Energy Value Units
SCF Done: -1118.36541810 Eh
Zero-point correction 0.263295 Eh
Thermal correction to Energy 0.283062 Eh
Thermal correction to Enthalpy 0.284006 Eh
Thermal correction to Gibbs Free Energy 0.212723 Eh
Sum of electronic and zero-point Energies -1118.102123 Eh
Sum of electronic and thermal Energies -1118.082356 Eh
Sum of electronic and thermal Enthalpies -1118.081412 Eh
Sum of electronic and thermal Free Energies -1118.152695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9401 -2.0269 2.4362 4.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8513 -142.8354 -130.7055 20.6835 2.6201 9.6737

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