GENERAL INFO

Title: 000227818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O4
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: -1081.26565479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6692 2.3134 2.9811 4.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0403 -132.1256 -143.6781 20.1383 11.0697 -2.7918

JOB |

Energies

Energy Value Units
SCF Done: -1081.26568736 Eh
Zero-point correction 0.267206 Eh
Thermal correction to Energy 0.286109 Eh
Thermal correction to Enthalpy 0.287053 Eh
Thermal correction to Gibbs Free Energy 0.217231 Eh
Sum of electronic and zero-point Energies -1080.998482 Eh
Sum of electronic and thermal Energies -1080.979579 Eh
Sum of electronic and thermal Enthalpies -1080.978635 Eh
Sum of electronic and thermal Free Energies -1081.048457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7808 -2.9457 2.2743 4.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4361 -132.8034 -140.4703 23.1008 -5.2295 4.4276

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