GENERAL INFO

Title: 000269742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N4O5
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: -1364.95763029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6852 1.8550 -0.0005 12.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0139 -179.1176 -162.6774 -4.2268 0.0423 -0.1691

JOB |

Energies

Energy Value Units
SCF Done: -1364.95763008 Eh
Zero-point correction 0.329087 Eh
Thermal correction to Energy 0.352950 Eh
Thermal correction to Enthalpy 0.353894 Eh
Thermal correction to Gibbs Free Energy 0.272098 Eh
Sum of electronic and zero-point Energies -1364.628544 Eh
Sum of electronic and thermal Energies -1364.604680 Eh
Sum of electronic and thermal Enthalpies -1364.603736 Eh
Sum of electronic and thermal Free Energies -1364.685532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6833 -1.8675 -0.0109 12.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8240 -179.1699 -162.6756 -4.2416 -0.0457 0.0296

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