GENERAL INFO

Title: 000263508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O3
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: -1064.98754428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9213 -3.0412 -2.5756 10.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0270 -124.2327 -140.6744 39.8966 28.7619 3.8040

JOB |

Energies

Energy Value Units
SCF Done: -1064.98755089 Eh
Zero-point correction 0.342116 Eh
Thermal correction to Energy 0.365395 Eh
Thermal correction to Enthalpy 0.366339 Eh
Thermal correction to Gibbs Free Energy 0.287181 Eh
Sum of electronic and zero-point Energies -1064.645434 Eh
Sum of electronic and thermal Energies -1064.622156 Eh
Sum of electronic and thermal Enthalpies -1064.621211 Eh
Sum of electronic and thermal Free Energies -1064.700370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2584 3.0152 -0.0129 10.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0675 -114.0137 -139.4120 37.8749 -0.3034 0.0064

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