GENERAL INFO

Title: 000221491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O4
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: -1175.71182708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1213 -1.5504 0.1163 4.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4958 -149.3619 -150.6194 6.5232 6.2185 12.0703

JOB |

Energies

Energy Value Units
SCF Done: -1175.71183611 Eh
Zero-point correction 0.304672 Eh
Thermal correction to Energy 0.328280 Eh
Thermal correction to Enthalpy 0.329225 Eh
Thermal correction to Gibbs Free Energy 0.248198 Eh
Sum of electronic and zero-point Energies -1175.407165 Eh
Sum of electronic and thermal Energies -1175.383556 Eh
Sum of electronic and thermal Enthalpies -1175.382611 Eh
Sum of electronic and thermal Free Energies -1175.463638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3039 -0.9138 -0.1982 4.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9960 -151.9499 -147.9067 -0.1262 10.6324 10.9920

Report data Creative Commons License
This HTML file Creative Commons License