GENERAL INFO

Title: 000296182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O5
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: -1156.35763553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9308 1.4675 0.2495 7.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5898 -151.0694 -132.6650 -17.9741 4.8914 -6.0955

JOB |

Energies

Energy Value Units
SCF Done: -1156.35764326 Eh
Zero-point correction 0.268859 Eh
Thermal correction to Energy 0.289849 Eh
Thermal correction to Enthalpy 0.290794 Eh
Thermal correction to Gibbs Free Energy 0.215630 Eh
Sum of electronic and zero-point Energies -1156.088784 Eh
Sum of electronic and thermal Energies -1156.067794 Eh
Sum of electronic and thermal Enthalpies -1156.066850 Eh
Sum of electronic and thermal Free Energies -1156.142013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9656 -1.2559 -0.3899 7.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4900 -151.5746 -132.3750 -18.5005 -2.0082 8.3483

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