GENERAL INFO

Title: 000261710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5O2
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: -1043.94814077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1428 0.3941 -0.6470 2.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6287 -133.1322 -144.6676 -9.8048 -2.6435 3.2651

JOB |

Energies

Energy Value Units
SCF Done: -1043.94809532 Eh
Zero-point correction 0.334930 Eh
Thermal correction to Energy 0.356632 Eh
Thermal correction to Enthalpy 0.357577 Eh
Thermal correction to Gibbs Free Energy 0.281686 Eh
Sum of electronic and zero-point Energies -1043.613165 Eh
Sum of electronic and thermal Energies -1043.591463 Eh
Sum of electronic and thermal Enthalpies -1043.590519 Eh
Sum of electronic and thermal Free Energies -1043.666409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1459 0.5190 -0.5362 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2106 -134.6172 -142.9334 -9.2875 -4.6442 5.2597

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