GENERAL INFO

Title: 000001925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 2
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: -1043.94888883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7931 -1.7552 -10.5737 10.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0290 -102.6505 -143.4825 -19.8993 -29.8734 7.6122

JOB |

Energies

Energy Value Units
SCF Done: -1043.94886696 Eh
Zero-point correction 0.333511 Eh
Thermal correction to Energy 0.355544 Eh
Thermal correction to Enthalpy 0.356488 Eh
Thermal correction to Gibbs Free Energy 0.281275 Eh
Sum of electronic and zero-point Energies -1043.615355 Eh
Sum of electronic and thermal Energies -1043.593323 Eh
Sum of electronic and thermal Enthalpies -1043.592379 Eh
Sum of electronic and thermal Free Energies -1043.667592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4687 0.9583 -10.6945 10.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3961 -110.2597 -140.8363 -13.3583 -35.2950 14.1864

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