GENERAL INFO

Title: 000299028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4O4
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: -1216.09332170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4507 1.1592 -3.2759 9.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8292 -164.2363 -150.7656 8.1034 -7.9708 -4.9904

JOB |

Energies

Energy Value Units
SCF Done: -1216.09332449 Eh
Zero-point correction 0.356213 Eh
Thermal correction to Energy 0.380625 Eh
Thermal correction to Enthalpy 0.381569 Eh
Thermal correction to Gibbs Free Energy 0.298072 Eh
Sum of electronic and zero-point Energies -1215.737112 Eh
Sum of electronic and thermal Energies -1215.712699 Eh
Sum of electronic and thermal Enthalpies -1215.711755 Eh
Sum of electronic and thermal Free Energies -1215.795253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5118 1.0533 -3.1523 9.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2541 -164.5510 -150.4275 8.1235 -7.6733 -4.6115

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