GENERAL INFO

Title: 000166484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 3
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: -1063.76234691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1963 -3.3979 1.0842 4.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2645 -125.4510 -136.2368 -16.6147 4.6463 -1.7002

JOB |

Energies

Energy Value Units
SCF Done: -1063.76223265 Eh
Zero-point correction 0.320507 Eh
Thermal correction to Energy 0.342052 Eh
Thermal correction to Enthalpy 0.342996 Eh
Thermal correction to Gibbs Free Energy 0.265744 Eh
Sum of electronic and zero-point Energies -1063.441725 Eh
Sum of electronic and thermal Energies -1063.420181 Eh
Sum of electronic and thermal Enthalpies -1063.419237 Eh
Sum of electronic and thermal Free Energies -1063.496488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5960 3.8329 0.5547 4.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8905 -118.3515 -136.8419 -17.7553 -1.4582 -0.5630

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