GENERAL INFO

Title: 000259093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O
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: -891.490558585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2728 4.6159 5.2395 14.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7119 -120.7376 -121.2837 -26.2175 -25.6787 2.5326

JOB |

Energies

Energy Value Units
SCF Done: -891.490552404 Eh
Zero-point correction 0.295266 Eh
Thermal correction to Energy 0.314735 Eh
Thermal correction to Enthalpy 0.315680 Eh
Thermal correction to Gibbs Free Energy 0.245870 Eh
Sum of electronic and zero-point Energies -891.195287 Eh
Sum of electronic and thermal Energies -891.175817 Eh
Sum of electronic and thermal Enthalpies -891.174873 Eh
Sum of electronic and thermal Free Energies -891.244682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3114 4.7101 0.0321 14.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6365 -101.5695 -123.5943 23.2048 -0.0621 -0.0716

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