GENERAL INFO

Title: 000273492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N4O5
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: -1329.29577736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6771 2.2131 -1.6170 11.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9322 -174.2520 -162.3846 -10.5710 -5.6999 -2.5382

JOB |

Energies

Energy Value Units
SCF Done: -1329.29575071 Eh
Zero-point correction 0.367544 Eh
Thermal correction to Energy 0.393207 Eh
Thermal correction to Enthalpy 0.394151 Eh
Thermal correction to Gibbs Free Energy 0.309908 Eh
Sum of electronic and zero-point Energies -1328.928207 Eh
Sum of electronic and thermal Energies -1328.902544 Eh
Sum of electronic and thermal Enthalpies -1328.901600 Eh
Sum of electronic and thermal Free Energies -1328.985842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6213 -2.4765 1.6001 11.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3174 -173.6291 -163.0428 9.5460 7.0988 -3.3582

Report data Creative Commons License
This HTML file Creative Commons License