GENERAL INFO

Title: 000262574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O7
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: -1268.51713232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5195 0.2300 -1.5269 5.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5600 -155.2102 -141.3585 12.0231 7.9302 10.4186

JOB |

Energies

Energy Value Units
SCF Done: -1268.51710105 Eh
Zero-point correction 0.268870 Eh
Thermal correction to Energy 0.292130 Eh
Thermal correction to Enthalpy 0.293074 Eh
Thermal correction to Gibbs Free Energy 0.213675 Eh
Sum of electronic and zero-point Energies -1268.248231 Eh
Sum of electronic and thermal Energies -1268.224971 Eh
Sum of electronic and thermal Enthalpies -1268.224027 Eh
Sum of electronic and thermal Free Energies -1268.303426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4390 0.3466 -1.7721 5.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0874 -156.5238 -139.5851 11.2006 7.5283 10.0854

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