GENERAL INFO

Title: 000183096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 3 O 5
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: -1270.67261252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0604 3.1404 -2.9287 6.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8205 -171.7924 -145.2438 25.0268 -1.2841 6.4389

JOB |

Energies

Energy Value Units
SCF Done: -1270.67258927 Eh
Zero-point correction 0.288777 Eh
Thermal correction to Energy 0.311010 Eh
Thermal correction to Enthalpy 0.311954 Eh
Thermal correction to Gibbs Free Energy 0.236315 Eh
Sum of electronic and zero-point Energies -1270.383812 Eh
Sum of electronic and thermal Energies -1270.361579 Eh
Sum of electronic and thermal Enthalpies -1270.360635 Eh
Sum of electronic and thermal Free Energies -1270.436275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3391 2.4384 3.0987 6.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3595 -180.2279 -144.7718 -19.1055 1.0452 -2.7948

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