GENERAL INFO

Title: 000212325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O4
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: -1120.45964064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0994 1.3563 0.6014 4.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0738 -148.6565 -122.6959 23.7473 -4.8925 0.4953

JOB |

Energies

Energy Value Units
SCF Done: -1120.45958397 Eh
Zero-point correction 0.295628 Eh
Thermal correction to Energy 0.315121 Eh
Thermal correction to Enthalpy 0.316065 Eh
Thermal correction to Gibbs Free Energy 0.246632 Eh
Sum of electronic and zero-point Energies -1120.163956 Eh
Sum of electronic and thermal Energies -1120.144463 Eh
Sum of electronic and thermal Enthalpies -1120.143519 Eh
Sum of electronic and thermal Free Energies -1120.212952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3031 -0.3294 -0.6198 4.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3210 -138.5461 -128.2783 19.8500 14.5892 -2.9013

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