GENERAL INFO

Title: 000054369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1082.01947683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6185 -5.2332 -0.4331 5.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1337 -131.6664 -134.6677 11.5310 12.1240 -0.5090

JOB |

Energies

Energy Value Units
SCF Done: -1082.01943094 Eh
Zero-point correction 0.340128 Eh
Thermal correction to Energy 0.362741 Eh
Thermal correction to Enthalpy 0.363686 Eh
Thermal correction to Gibbs Free Energy 0.286777 Eh
Sum of electronic and zero-point Energies -1081.679303 Eh
Sum of electronic and thermal Energies -1081.656690 Eh
Sum of electronic and thermal Enthalpies -1081.655745 Eh
Sum of electronic and thermal Free Energies -1081.732653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2777 5.3435 0.1001 5.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6713 -133.5402 -133.7501 11.1771 -12.0745 1.1574

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