GENERAL INFO

Title: 000058713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 O 4
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: -1175.73725576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4724 -0.0743 0.8571 3.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9617 -108.8105 -156.4671 0.5630 -8.4443 3.9717

JOB |

Energies

Energy Value Units
SCF Done: -1175.73723142 Eh
Zero-point correction 0.306421 Eh
Thermal correction to Energy 0.329951 Eh
Thermal correction to Enthalpy 0.330895 Eh
Thermal correction to Gibbs Free Energy 0.246974 Eh
Sum of electronic and zero-point Energies -1175.430810 Eh
Sum of electronic and thermal Energies -1175.407281 Eh
Sum of electronic and thermal Enthalpies -1175.406337 Eh
Sum of electronic and thermal Free Energies -1175.490257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3067 1.1825 -0.6826 3.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5653 -110.8958 -155.3853 -5.0129 8.1353 7.6763

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