GENERAL INFO

Title: 000286166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N5O5
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: -1381.03458881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6663 0.9803 4.1776 10.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2847 -167.8475 -188.1999 1.5323 -6.2523 -2.3476

JOB |

Energies

Energy Value Units
SCF Done: -1381.03456660 Eh
Zero-point correction 0.320211 Eh
Thermal correction to Energy 0.343855 Eh
Thermal correction to Enthalpy 0.344799 Eh
Thermal correction to Gibbs Free Energy 0.264360 Eh
Sum of electronic and zero-point Energies -1380.714356 Eh
Sum of electronic and thermal Energies -1380.690712 Eh
Sum of electronic and thermal Enthalpies -1380.689768 Eh
Sum of electronic and thermal Free Energies -1380.770207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1103 3.0811 -0.3776 10.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3325 -189.3609 -167.3117 7.0283 -1.4094 -1.8885

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