GENERAL INFO

Title: 000241989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N8O2
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: -1208.64788195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3933 -2.7052 0.7203 4.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8386 -144.8933 -137.9400 6.7950 -23.6708 7.9291

JOB |

Energies

Energy Value Units
SCF Done: -1208.64783639 Eh
Zero-point correction 0.363340 Eh
Thermal correction to Energy 0.387856 Eh
Thermal correction to Enthalpy 0.388800 Eh
Thermal correction to Gibbs Free Energy 0.307975 Eh
Sum of electronic and zero-point Energies -1208.284496 Eh
Sum of electronic and thermal Energies -1208.259981 Eh
Sum of electronic and thermal Enthalpies -1208.259036 Eh
Sum of electronic and thermal Free Energies -1208.339861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4030 -0.5760 2.7302 4.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0572 -132.8650 -150.1821 -18.1025 -16.2138 -1.7335

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