GENERAL INFO

Title: 000264764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167150
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: -1043.95235992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4205 3.5941 2.7566 5.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5872 -125.7804 -137.2445 4.5390 23.0765 2.7848

JOB |

Energies

Energy Value Units
SCF Done: -1043.95234100 Eh
Zero-point correction 0.335464 Eh
Thermal correction to Energy 0.354903 Eh
Thermal correction to Enthalpy 0.355848 Eh
Thermal correction to Gibbs Free Energy 0.287036 Eh
Sum of electronic and zero-point Energies -1043.616877 Eh
Sum of electronic and thermal Energies -1043.597438 Eh
Sum of electronic and thermal Enthalpies -1043.596493 Eh
Sum of electronic and thermal Free Energies -1043.665305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2380 -3.1576 -3.3760 5.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9701 -127.4549 -136.7788 0.0220 -22.8369 3.4765

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