GENERAL INFO

Title: 000220540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O2
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: -987.324601413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8988 -1.3885 0.1692 12.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1878 -117.8974 -130.2797 3.7811 3.4638 -4.3526

JOB |

Energies

Energy Value Units
SCF Done: -987.324552795 Eh
Zero-point correction 0.292035 Eh
Thermal correction to Energy 0.312340 Eh
Thermal correction to Enthalpy 0.313284 Eh
Thermal correction to Gibbs Free Energy 0.241349 Eh
Sum of electronic and zero-point Energies -987.032517 Eh
Sum of electronic and thermal Energies -987.012213 Eh
Sum of electronic and thermal Enthalpies -987.011268 Eh
Sum of electronic and thermal Free Energies -987.083204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8361 -1.8031 0.5092 12.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0034 -116.5333 -131.1677 -2.1403 4.1630 1.4481

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