GENERAL INFO

Title: 000128415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 5 O 1
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: -929.500526212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2277 -0.9222 0.6463 1.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9856 -113.5588 -115.6836 -1.9164 3.8556 -3.9878

JOB |

Energies

Energy Value Units
SCF Done: -929.500515409 Eh
Zero-point correction 0.299987 Eh
Thermal correction to Energy 0.320186 Eh
Thermal correction to Enthalpy 0.321130 Eh
Thermal correction to Gibbs Free Energy 0.247022 Eh
Sum of electronic and zero-point Energies -929.200528 Eh
Sum of electronic and thermal Energies -929.180329 Eh
Sum of electronic and thermal Enthalpies -929.179385 Eh
Sum of electronic and thermal Free Energies -929.253494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1830 1.0493 -0.5254 1.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1766 -112.8847 -116.5479 1.6545 -3.5652 -3.9736

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