GENERAL INFO

Title: 000264757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N6O2
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: -1099.24544937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8767 5.1160 2.4969 7.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1597 -123.2522 -147.3748 1.0120 17.3952 8.2258

JOB |

Energies

Energy Value Units
SCF Done: -1099.24546253 Eh
Zero-point correction 0.352195 Eh
Thermal correction to Energy 0.374757 Eh
Thermal correction to Enthalpy 0.375701 Eh
Thermal correction to Gibbs Free Energy 0.299127 Eh
Sum of electronic and zero-point Energies -1098.893268 Eh
Sum of electronic and thermal Energies -1098.870705 Eh
Sum of electronic and thermal Enthalpies -1098.869761 Eh
Sum of electronic and thermal Free Energies -1098.946335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6418 -5.2359 -2.6888 7.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8525 -124.1841 -146.8527 0.4568 -17.4784 8.1544

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